S1 Supporting Information Effect of TiO2 Nanoparticles on Polyaniline ...
Supporting Information Effect of TiO2 Nanoparticles on Polyaniline Films Electropolymerized at Different pH Valfrido F. L. Filhoa, Giovanna Machadob, Ronaldo J. C. Batistaa, Jaqueline S. Soaresa, Alan B. de Oliveiraa, Cláudia de Vasconcelosc, André A. Linod, Taíse M. Manhaboscoa*. a
Departamento de Física, Universidade Federal de Ouro Preto, Campus Universitário
Morro do Cruzeiro ICEB/DEFIS, 35400-000, Ouro Preto, Minas Gerais, Brazil b
Centro de Tecnologias Estratégicas do Nordeste - CETENE, Av. Prof. Luiz Freire, 01,
50740-540, Recife, Brazil c
Departamento de Física e Química, PUC Minas, Belo Horizonte, MG, 30535-901,
Brazil d
Departamento de Física, Universidade Federal do Piauí, 64049-550, Teresina,
Piauí, Brazil * Corresponding author telephone number: (+55)(31)35591675 fax number: (+55)(31)35591667 E-mail address: [email protected]
S1
Contents Section S1. SEM images and discussion of pH influence in morphology of PANI films. Section S2. Atomic coordinates (xyz format) of structures used in the first principle calculations.
S2
Section S1. SEM images and discussion of pH influence in morphology of PANI films The influence of pH in morphology of the films is verified in the presented Figure S1.
Figure S1. SEM images of PANI films deposited at pH 1.5 (a), pH 3.9 (b) and pH 5.9 (c). Films deposited at more acid pH (1.5), Figure S1 (a), present a random growing resulting in rough films. In Comparison to Figure S1 (a), flat films are observed for depositions at pH 3.9 (Figure S1 (b)) and 5.9 (Figure S1 (c)). The morphological change observed in the film at pH 1.5 compared to films deposited at pH 3.9 and 5.9 is due to pH affecting the thermodynamics and kinetics of polymerization.
1
The
incorporation of TiO2 nanoparticles did not alter the film morphology. The nanoparticles could not be observed in the SEM images due to the technique resolution.
S3
Section S2. Atomic coordinates (xyz format) of structures used in the first principle calculations The atomic coordinates (in the xyz format) of the systems used in our first-principles calculations are given bellow. System: Emeraldine on TiO2. 190 N C C H H H C C C C C C N C C H C H H H H C H H C H C H N C H C C H H C H C C C C H C C N H O
14.705592 15.942484 13.486317 16.720879 15.586237 12.737020 17.018858 12.407272 16.331926 13.062003 11.065302 10.641744 9.423304 17.678530 18.369966 13.798329 11.718872 -0.366037 7.386271 17.942469 10.332825 18.738767 11.385776 19.120732 8.191343 8.567817 7.102112 20.051197 20.029260 7.814152 0.947858 1.164439 5.755441 5.000203 3.276870 0.404328 1.959218 0.076836 2.504043 6.470629 1.743898 6.216912 5.399905 2.832359 4.115834 4.110449 3.726039
5.787471 6.377282 6.333469 4.358153 8.575173 4.290305 5.424869 5.348650 7.763896 7.732582 5.677305 7.075730 7.629103 8.130749 5.783277 8.552292 8.061868 4.945190 9.034427 9.208762 4.854761 7.164323 9.119174 4.978474 7.026724 4.830203 7.963710 8.693834 7.671312 5.634526 9.116585 8.028617 7.591015 8.390861 8.398402 5.719162 4.219233 7.107141 7.616739 5.252895 5.307392 4.172348 6.207798 6.228644 5.683823 4.661431 5.699018
8.875770 8.881670 8.851418 8.867304 8.882074 8.871728 8.872232 8.852940 8.884622 8.827485 8.846797 8.848518 8.842985 8.887793 8.864227 8.818005 8.836217 8.884860 8.846622 8.917909 8.840418 8.879177 8.832556 8.859051 8.821131 8.783091 8.826978 8.876466 8.903044 8.799687 8.757331 8.762908 8.832081 8.831431 8.806233 8.756582 8.813603 8.753423 8.790144 8.812849 8.789180 8.809771 8.839403 8.811872 8.871202 8.826273 -0.026014
S4
Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti
2.141300 1.590378 0.124299 -0.380030 -1.580491 -3.185975 -5.168567 -2.214010 -3.732984 4.965561 5.464145 3.650746 3.192103 3.203509 1.645679 1.125932 0.147491 -1.685322 -3.547798 -0.497074 -2.197187 6.467224 4.830836 3.723704 2.138932 1.588701 0.122850 -0.381163 -1.582114 -3.186321 -5.168593 -2.216141 -3.735106 4.963323 5.462733 3.651465 3.191046 3.202096 1.640915 1.122429 0.146771 -1.686417 -3.548585 -0.496836 -2.197881 6.466120 4.833159 3.722630 2.136709 1.587371 0.121279 -0.383197 -1.583183 -3.188218 -5.169504 -2.216624 -3.734469 4.960308 5.460440 3.645710 3.189245 3.201775 1.642692 1.121207 0.145502 -1.689442
5.587288 7.465861 5.591290 7.461510 7.456256 7.474426 7.488763 7.463737 5.598199 5.696505 5.603188 5.606766 5.587608 7.473529 5.604299 7.468424 7.465128 7.475146 7.474241 7.474927 5.601557 5.614837 5.607435 1.958397 1.845634 3.723207 1.850258 3.720725 3.714577 3.725142 3.738431 3.720912 1.852576 1.965339 1.956151 1.865666 1.852584 3.731752 1.858652 3.730705 3.723365 3.732157 3.733263 3.731945 1.859244 1.887457 1.860082 -1.786372 -1.895026 -0.017127 -1.891060 -0.020828 -0.026927 -0.024492 -0.008900 -0.021402 -1.886336 -1.790227 -1.774605 -1.880068 -1.881473 -0.009132 -1.886864 -0.012351 -0.018246 -0.014252
0.898289 0.525259 1.289776 1.149432 -0.275715 0.669879 1.272949 2.201827 0.353923 1.337523 3.450028 4.491046 2.387251 4.370241 5.128892 4.782762 3.263042 4.253903 5.117159 5.668694 4.181030 4.964737 5.922500 -0.037965 0.888044 0.512094 1.277030 1.136908 -0.288945 0.656814 1.256764 2.189274 0.341116 1.323147 3.438663 4.487329 2.378962 4.476932 5.115994 4.771562 3.251108 4.246164 5.098918 5.661426 4.167871 4.953568 5.915668 -0.052269 0.873934 0.499029 1.263946 1.122865 -0.302215 0.643315 1.247816 2.176328 0.329143 1.309263 3.424195 4.470681 2.362026 4.463071 5.104366 4.755954 3.236778 4.229545
S5
O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti
-3.547370 -0.497872 -2.209770 6.463281 4.829390 14.334276 12.769120 12.217428 10.755315 10.289306 9.140283 7.505770 5.453221 8.500842 6.907095 15.593241 16.074210 14.299570 13.810099 13.830610 12.369983 11.768009 10.786863 8.989288 7.056111 10.131840 8.511002 17.113394 15.558809 14.332132 12.765450 12.214904 10.750855 10.283691 9.138402 7.503037 5.452364 8.498618 6.902210 15.590711 16.071571 14.297934 13.808690 13.824885 12.368010 11.768584 10.783207 8.982688 7.064186 10.132433 8.506633 17.111018 15.559939 14.332664 12.763309 12.208548 10.749575 10.246497 9.036040 7.460386 5.445028 8.497583 6.900508 15.563634 16.063856 14.310478
-0.001363 -0.015251 -1.880933 -1.851342 -1.892624 5.698727 5.695957 7.579431 5.704565 7.575796 7.584133 7.546116 7.565074 7.483227 5.696559 5.623827 5.703086 5.703132 5.618809 7.583236 5.710361 7.584989 7.587520 7.479784 7.482032 7.483500 5.604844 5.620108 5.620274 1.954552 1.949549 3.830839 1.956627 3.832793 3.842635 3.804928 3.827484 3.740800 1.960626 1.879320 1.961575 1.960060 1.873586 3.830847 1.967966 3.845366 3.842965 3.737842 3.736199 3.743666 1.870072 1.881971 1.880515 -1.791215 -1.769881 0.094023 -1.769814 0.092475 0.101831 0.062533 0.086342 0.000633 -1.793517 -1.857267 -1.802323 -1.770953
5.090803 5.646484 4.158803 4.933772 5.900152 0.083209 1.082129 0.735283 1.502963 1.390577 -0.061734 0.875231 1.348774 2.405638 0.557371 1.432695 3.520569 4.667482 2.573868 4.693485 5.453813 5.085906 3.515767 4.504566 5.188872 5.971755 4.399778 4.998397 6.015228 0.070229 1.071716 0.720136 1.488067 1.379241 -0.073818 0.864192 1.330719 2.395014 0.546461 1.415026 3.505795 4.657025 2.561225 4.678535 5.444543 5.063521 3.506556 4.511395 5.298075 5.969782 4.385799 4.975212 6.006978 0.063439 1.061240 0.703320 1.475009 1.343856 -0.092385 0.876605 1.320847 2.386369 0.533408 1.438126 3.602561 4.721895
S6
O O O Ti O Ti O O O Ti O
13.810785 13.823387 12.365780 11.763108 10.780067 8.980592 7.061308 10.132914 8.507735 17.112879 15.557194
-1.775680 0.092273 -1.769223 0.102887 0.102926 -0.003949 0.002667 0.003900 -1.867016 -1.862363 -1.769526
2.553245 4.668041 5.435973 5.037972 3.486320 4.502375 5.282737 5.953867 4.373761 5.056236 6.109079
System: Leucoemeraldine on TiO2. 96 O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti
-0.043852 -0.044503 -0.044123 0.135320 0.134804 0.131064 0.518420 0.518702 0.521125 1.524082 1.524571 1.524873 1.557401 1.560867 1.556008 2.031024 2.023429 2.024949 2.126639 2.125187 2.127197 3.216961 3.209016 3.196024 3.316160 3.316528 3.319136 3.841165 3.834669 3.840056 3.778460 3.778486 3.775279 4.828670 4.816275 4.818031 5.250220 5.246591 5.249284 5.375351 5.374690 5.330691 5.797333 5.796954 5.797589
-1.805567 1.950166 5.706011 0.071744 3.824651 7.587420 0.072645 3.827274 7.583986 0.073480 3.827844 7.584343 -1.803705 1.949470 5.704875 0.071850 3.829503 7.580860 0.072914 3.828712 7.584434 0.069801 3.830239 7.588680 0.072846 3.829083 7.584743 0.075141 3.820298 7.588594 -1.804596 1.950597 5.706521 0.077339 3.825242 7.582440 0.072433 3.829523 7.584883 -1.798985 1.949143 5.702794 -1.804785 1.949458 5.706550
0.447041 0.444679 0.445879 5.157661 5.154577 5.150730 0.764011 0.763513 0.761272 2.273185 2.272160 2.271372 4.279408 4.283737 4.282730 4.359621 4.352553 4.340807 -0.182819 -0.183396 -0.181383 5.778697 5.779871 5.764199 1.224197 1.223487 1.229738 3.321790 3.320210 3.321401 1.300096 1.298081 1.302657 4.844209 4.844391 4.858289 0.554630 0.555836 0.557276 5.227630 5.230333 5.148970 0.925640 0.924404 0.920138
S7
O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti H C C H C C H C C H N H H C C H C C H C C H N H
6.781906 6.780154 6.781170 6.844401 6.839026 6.839621 7.303839 7.304570 7.297406 7.407785 7.407875 7.408947 8.492824 8.498962 8.470432 8.592713 8.590855 8.595719 9.095811 9.092799 9.100055 9.061071 9.061352 9.060982 10.103619 10.102954 10.096166 3.468905 4.009889 4.285452 4.933364 5.122266 5.609032 5.793671 6.447358 6.723030 7.260771 8.005931 8.019515 8.754395 9.274664 9.561760 10.175632 10.375698 10.886548 11.082777 11.701928 11.990033 12.503819 13.273520 13.289630
-1.804831 1.950162 5.706399 0.074451 3.827494 7.586246 -1.805500 1.953950 5.708496 -1.804416 1.950257 5.705269 -1.807633 1.956744 5.702199 -1.806431 1.950057 5.706617 -1.805779 1.948659 5.707849 0.072363 3.827789 7.584391 -1.810452 1.946366 5.711922 5.067339 7.073555 5.734176 8.914400 7.881686 5.263103 4.226200 7.406650 6.082652 8.059788 5.523528 4.503115 8.118601 6.107621 7.448763 4.262275 5.296833 7.919126 8.953481 5.772615 7.099008 5.119717 7.659540 8.677989
2.455135 2.456162 2.449993 4.481605 4.487670 4.487921 4.543353 4.548100 4.516837 0.001949 0.001492 0.002270 5.966758 5.967156 5.945906 1.410822 1.411797 1.413903 3.507310 3.506280 3.508990 1.498237 1.497497 1.497197 5.011290 5.006056 5.035719 9.296055 8.562341 8.965371 7.809097 8.167322 9.009570 9.357975 8.204565 8.654914 7.835090 8.742641 8.669924 9.436938 8.701781 9.088802 7.937174 8.283176 9.095882 9.443284 8.275493 8.710621 7.880622 8.751477 8.659597
System: Pernigraniline on TiO2. 94 O O O O O O Ti
-0.044457 -0.045139 -0.044225 0.125110 0.124333 0.121267 0.511400
-1.819139 1.943341 5.706468 0.061341 3.819734 7.590802 0.062412
0.465834 0.465607 0.465280 5.176921 5.171609 5.170717 0.781327
S8
Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti H
0.510438 0.512377 1.513505 1.511827 1.511562 1.547882 1.550652 1.546604 2.015284 2.004394 2.008232 2.114942 2.115484 2.116821 3.198960 3.187850 3.180384 3.301537 3.302780 3.304331 3.820649 3.815615 3.819314 3.754632 3.753974 3.754545 4.809805 4.795438 4.797101 5.229207 5.227202 5.227751 5.346713 5.347677 5.295990 5.768090 5.767360 5.769231 6.751269 6.749996 6.751883 6.833111 6.810257 6.812657 7.267808 7.271693 7.261039 7.377970 7.376927 7.379470 8.450945 8.459135 8.432361 8.559760 8.558199 8.561608 9.059925 9.057979 9.061443 9.021262 9.021060 9.021155 10.060870 10.062673 10.055675 3.483786
3.825253 7.588802 0.062280 3.824538 7.588464 -1.818225 1.941556 5.705509 0.058799 3.826468 7.587509 0.061901 3.825079 7.587969 0.060762 3.826018 7.589500 0.061636 3.825373 7.587993 0.063508 3.817330 7.593236 -1.819361 1.942956 5.706320 0.066390 3.820526 7.588349 0.061730 3.825002 7.588313 -1.810733 1.939843 5.703716 -1.818730 1.943531 5.706909 -1.819830 1.944201 5.706124 0.063626 3.824302 7.589477 -1.819077 1.947602 5.706427 -1.819709 1.943198 5.706381 -1.823198 1.946582 5.707199 -1.820435 1.942879 5.706529 -1.820187 1.943170 5.706975 0.061481 3.824443 7.588345 -1.822407 1.937809 5.711525 5.019997
0.779219 0.776655 2.289245 2.288253 2.285245 4.299122 4.300675 4.300566 4.381589 4.370001 4.363213 -0.167285 -0.168327 -0.169196 5.790310 5.794010 5.774632 1.242886 1.241699 1.243596 3.334817 3.333482 3.332403 1.310921 1.310883 1.312323 4.859005 4.860088 4.868369 0.569683 0.567180 0.565707 5.230574 5.238838 5.155128 0.935972 0.938044 0.930388 2.464617 2.464953 2.457686 4.489802 4.492756 4.492763 4.552680 4.562372 4.531776 0.011703 0.011369 0.010156 5.976358 5.971350 5.952165 1.423758 1.422023 1.425567 3.515211 3.510555 3.515593 1.502013 1.501139 1.500909 5.026839 5.015680 5.045881 9.378633
S9
C C H C C H C C H N H C C H C C H C C H N
3.940217 4.286293 4.801862 5.060846 5.611127 5.869378 6.384405 6.731490 7.184260 7.957811 8.751719 9.186276 9.542958 10.023493 10.290883 10.870751 11.137640 11.616725 11.975060 12.405370 13.210599
7.043953 5.695085 8.921709 7.895421 5.269783 4.250462 7.457233 6.123462 8.116958 5.561877 8.163673 6.141759 7.488161 4.259159 5.288155 7.915831 8.937799 5.726705 7.060796 5.064559 7.624271
8.605578 9.023460 7.878805 8.207469 9.052409 9.397815 8.197580 8.678071 7.803187 8.758767 9.515598 8.735453 9.135798 7.998781 8.312469 9.119792 9.454608 8.259934 8.718392 7.846387 8.755496
REFERENCES (1) Peng, X. Y.; Luan, F.; Liu, X. X.; Diamond, D.; Lau, K. T. pH-Controlled Morphological Structure of Polyaniline during Electrochemical Deposition. Electrochim. Acta 2009, 54, 6172-6177.
S10
Departamento de Física, Universidade Federal de Ouro Preto, Campus Universitário
Morro do Cruzeiro ICEB/DEFIS, 35400-000, Ouro Preto, Minas Gerais, Brazil b
Centro de Tecnologias Estratégicas do Nordeste - CETENE, Av. Prof. Luiz Freire, 01,
50740-540, Recife, Brazil c
Departamento de Física e Química, PUC Minas, Belo Horizonte, MG, 30535-901,
Brazil d
Departamento de Física, Universidade Federal do Piauí, 64049-550, Teresina,
Piauí, Brazil * Corresponding author telephone number: (+55)(31)35591675 fax number: (+55)(31)35591667 E-mail address: [email protected]
S1
Contents Section S1. SEM images and discussion of pH influence in morphology of PANI films. Section S2. Atomic coordinates (xyz format) of structures used in the first principle calculations.
S2
Section S1. SEM images and discussion of pH influence in morphology of PANI films The influence of pH in morphology of the films is verified in the presented Figure S1.
Figure S1. SEM images of PANI films deposited at pH 1.5 (a), pH 3.9 (b) and pH 5.9 (c). Films deposited at more acid pH (1.5), Figure S1 (a), present a random growing resulting in rough films. In Comparison to Figure S1 (a), flat films are observed for depositions at pH 3.9 (Figure S1 (b)) and 5.9 (Figure S1 (c)). The morphological change observed in the film at pH 1.5 compared to films deposited at pH 3.9 and 5.9 is due to pH affecting the thermodynamics and kinetics of polymerization.
1
The
incorporation of TiO2 nanoparticles did not alter the film morphology. The nanoparticles could not be observed in the SEM images due to the technique resolution.
S3
Section S2. Atomic coordinates (xyz format) of structures used in the first principle calculations The atomic coordinates (in the xyz format) of the systems used in our first-principles calculations are given bellow. System: Emeraldine on TiO2. 190 N C C H H H C C C C C C N C C H C H H H H C H H C H C H N C H C C H H C H C C C C H C C N H O
14.705592 15.942484 13.486317 16.720879 15.586237 12.737020 17.018858 12.407272 16.331926 13.062003 11.065302 10.641744 9.423304 17.678530 18.369966 13.798329 11.718872 -0.366037 7.386271 17.942469 10.332825 18.738767 11.385776 19.120732 8.191343 8.567817 7.102112 20.051197 20.029260 7.814152 0.947858 1.164439 5.755441 5.000203 3.276870 0.404328 1.959218 0.076836 2.504043 6.470629 1.743898 6.216912 5.399905 2.832359 4.115834 4.110449 3.726039
5.787471 6.377282 6.333469 4.358153 8.575173 4.290305 5.424869 5.348650 7.763896 7.732582 5.677305 7.075730 7.629103 8.130749 5.783277 8.552292 8.061868 4.945190 9.034427 9.208762 4.854761 7.164323 9.119174 4.978474 7.026724 4.830203 7.963710 8.693834 7.671312 5.634526 9.116585 8.028617 7.591015 8.390861 8.398402 5.719162 4.219233 7.107141 7.616739 5.252895 5.307392 4.172348 6.207798 6.228644 5.683823 4.661431 5.699018
8.875770 8.881670 8.851418 8.867304 8.882074 8.871728 8.872232 8.852940 8.884622 8.827485 8.846797 8.848518 8.842985 8.887793 8.864227 8.818005 8.836217 8.884860 8.846622 8.917909 8.840418 8.879177 8.832556 8.859051 8.821131 8.783091 8.826978 8.876466 8.903044 8.799687 8.757331 8.762908 8.832081 8.831431 8.806233 8.756582 8.813603 8.753423 8.790144 8.812849 8.789180 8.809771 8.839403 8.811872 8.871202 8.826273 -0.026014
S4
Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti
2.141300 1.590378 0.124299 -0.380030 -1.580491 -3.185975 -5.168567 -2.214010 -3.732984 4.965561 5.464145 3.650746 3.192103 3.203509 1.645679 1.125932 0.147491 -1.685322 -3.547798 -0.497074 -2.197187 6.467224 4.830836 3.723704 2.138932 1.588701 0.122850 -0.381163 -1.582114 -3.186321 -5.168593 -2.216141 -3.735106 4.963323 5.462733 3.651465 3.191046 3.202096 1.640915 1.122429 0.146771 -1.686417 -3.548585 -0.496836 -2.197881 6.466120 4.833159 3.722630 2.136709 1.587371 0.121279 -0.383197 -1.583183 -3.188218 -5.169504 -2.216624 -3.734469 4.960308 5.460440 3.645710 3.189245 3.201775 1.642692 1.121207 0.145502 -1.689442
5.587288 7.465861 5.591290 7.461510 7.456256 7.474426 7.488763 7.463737 5.598199 5.696505 5.603188 5.606766 5.587608 7.473529 5.604299 7.468424 7.465128 7.475146 7.474241 7.474927 5.601557 5.614837 5.607435 1.958397 1.845634 3.723207 1.850258 3.720725 3.714577 3.725142 3.738431 3.720912 1.852576 1.965339 1.956151 1.865666 1.852584 3.731752 1.858652 3.730705 3.723365 3.732157 3.733263 3.731945 1.859244 1.887457 1.860082 -1.786372 -1.895026 -0.017127 -1.891060 -0.020828 -0.026927 -0.024492 -0.008900 -0.021402 -1.886336 -1.790227 -1.774605 -1.880068 -1.881473 -0.009132 -1.886864 -0.012351 -0.018246 -0.014252
0.898289 0.525259 1.289776 1.149432 -0.275715 0.669879 1.272949 2.201827 0.353923 1.337523 3.450028 4.491046 2.387251 4.370241 5.128892 4.782762 3.263042 4.253903 5.117159 5.668694 4.181030 4.964737 5.922500 -0.037965 0.888044 0.512094 1.277030 1.136908 -0.288945 0.656814 1.256764 2.189274 0.341116 1.323147 3.438663 4.487329 2.378962 4.476932 5.115994 4.771562 3.251108 4.246164 5.098918 5.661426 4.167871 4.953568 5.915668 -0.052269 0.873934 0.499029 1.263946 1.122865 -0.302215 0.643315 1.247816 2.176328 0.329143 1.309263 3.424195 4.470681 2.362026 4.463071 5.104366 4.755954 3.236778 4.229545
S5
O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti O O O Ti O Ti O O O Ti O O Ti O O Ti O Ti O O O Ti O Ti
-3.547370 -0.497872 -2.209770 6.463281 4.829390 14.334276 12.769120 12.217428 10.755315 10.289306 9.140283 7.505770 5.453221 8.500842 6.907095 15.593241 16.074210 14.299570 13.810099 13.830610 12.369983 11.768009 10.786863 8.989288 7.056111 10.131840 8.511002 17.113394 15.558809 14.332132 12.765450 12.214904 10.750855 10.283691 9.138402 7.503037 5.452364 8.498618 6.902210 15.590711 16.071571 14.297934 13.808690 13.824885 12.368010 11.768584 10.783207 8.982688 7.064186 10.132433 8.506633 17.111018 15.559939 14.332664 12.763309 12.208548 10.749575 10.246497 9.036040 7.460386 5.445028 8.497583 6.900508 15.563634 16.063856 14.310478
-0.001363 -0.015251 -1.880933 -1.851342 -1.892624 5.698727 5.695957 7.579431 5.704565 7.575796 7.584133 7.546116 7.565074 7.483227 5.696559 5.623827 5.703086 5.703132 5.618809 7.583236 5.710361 7.584989 7.587520 7.479784 7.482032 7.483500 5.604844 5.620108 5.620274 1.954552 1.949549 3.830839 1.956627 3.832793 3.842635 3.804928 3.827484 3.740800 1.960626 1.879320 1.961575 1.960060 1.873586 3.830847 1.967966 3.845366 3.842965 3.737842 3.736199 3.743666 1.870072 1.881971 1.880515 -1.791215 -1.769881 0.094023 -1.769814 0.092475 0.101831 0.062533 0.086342 0.000633 -1.793517 -1.857267 -1.802323 -1.770953
5.090803 5.646484 4.158803 4.933772 5.900152 0.083209 1.082129 0.735283 1.502963 1.390577 -0.061734 0.875231 1.348774 2.405638 0.557371 1.432695 3.520569 4.667482 2.573868 4.693485 5.453813 5.085906 3.515767 4.504566 5.188872 5.971755 4.399778 4.998397 6.015228 0.070229 1.071716 0.720136 1.488067 1.379241 -0.073818 0.864192 1.330719 2.395014 0.546461 1.415026 3.505795 4.657025 2.561225 4.678535 5.444543 5.063521 3.506556 4.511395 5.298075 5.969782 4.385799 4.975212 6.006978 0.063439 1.061240 0.703320 1.475009 1.343856 -0.092385 0.876605 1.320847 2.386369 0.533408 1.438126 3.602561 4.721895
S6
O O O Ti O Ti O O O Ti O
13.810785 13.823387 12.365780 11.763108 10.780067 8.980592 7.061308 10.132914 8.507735 17.112879 15.557194
-1.775680 0.092273 -1.769223 0.102887 0.102926 -0.003949 0.002667 0.003900 -1.867016 -1.862363 -1.769526
2.553245 4.668041 5.435973 5.037972 3.486320 4.502375 5.282737 5.953867 4.373761 5.056236 6.109079
System: Leucoemeraldine on TiO2. 96 O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti
-0.043852 -0.044503 -0.044123 0.135320 0.134804 0.131064 0.518420 0.518702 0.521125 1.524082 1.524571 1.524873 1.557401 1.560867 1.556008 2.031024 2.023429 2.024949 2.126639 2.125187 2.127197 3.216961 3.209016 3.196024 3.316160 3.316528 3.319136 3.841165 3.834669 3.840056 3.778460 3.778486 3.775279 4.828670 4.816275 4.818031 5.250220 5.246591 5.249284 5.375351 5.374690 5.330691 5.797333 5.796954 5.797589
-1.805567 1.950166 5.706011 0.071744 3.824651 7.587420 0.072645 3.827274 7.583986 0.073480 3.827844 7.584343 -1.803705 1.949470 5.704875 0.071850 3.829503 7.580860 0.072914 3.828712 7.584434 0.069801 3.830239 7.588680 0.072846 3.829083 7.584743 0.075141 3.820298 7.588594 -1.804596 1.950597 5.706521 0.077339 3.825242 7.582440 0.072433 3.829523 7.584883 -1.798985 1.949143 5.702794 -1.804785 1.949458 5.706550
0.447041 0.444679 0.445879 5.157661 5.154577 5.150730 0.764011 0.763513 0.761272 2.273185 2.272160 2.271372 4.279408 4.283737 4.282730 4.359621 4.352553 4.340807 -0.182819 -0.183396 -0.181383 5.778697 5.779871 5.764199 1.224197 1.223487 1.229738 3.321790 3.320210 3.321401 1.300096 1.298081 1.302657 4.844209 4.844391 4.858289 0.554630 0.555836 0.557276 5.227630 5.230333 5.148970 0.925640 0.924404 0.920138
S7
O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti H C C H C C H C C H N H H C C H C C H C C H N H
6.781906 6.780154 6.781170 6.844401 6.839026 6.839621 7.303839 7.304570 7.297406 7.407785 7.407875 7.408947 8.492824 8.498962 8.470432 8.592713 8.590855 8.595719 9.095811 9.092799 9.100055 9.061071 9.061352 9.060982 10.103619 10.102954 10.096166 3.468905 4.009889 4.285452 4.933364 5.122266 5.609032 5.793671 6.447358 6.723030 7.260771 8.005931 8.019515 8.754395 9.274664 9.561760 10.175632 10.375698 10.886548 11.082777 11.701928 11.990033 12.503819 13.273520 13.289630
-1.804831 1.950162 5.706399 0.074451 3.827494 7.586246 -1.805500 1.953950 5.708496 -1.804416 1.950257 5.705269 -1.807633 1.956744 5.702199 -1.806431 1.950057 5.706617 -1.805779 1.948659 5.707849 0.072363 3.827789 7.584391 -1.810452 1.946366 5.711922 5.067339 7.073555 5.734176 8.914400 7.881686 5.263103 4.226200 7.406650 6.082652 8.059788 5.523528 4.503115 8.118601 6.107621 7.448763 4.262275 5.296833 7.919126 8.953481 5.772615 7.099008 5.119717 7.659540 8.677989
2.455135 2.456162 2.449993 4.481605 4.487670 4.487921 4.543353 4.548100 4.516837 0.001949 0.001492 0.002270 5.966758 5.967156 5.945906 1.410822 1.411797 1.413903 3.507310 3.506280 3.508990 1.498237 1.497497 1.497197 5.011290 5.006056 5.035719 9.296055 8.562341 8.965371 7.809097 8.167322 9.009570 9.357975 8.204565 8.654914 7.835090 8.742641 8.669924 9.436938 8.701781 9.088802 7.937174 8.283176 9.095882 9.443284 8.275493 8.710621 7.880622 8.751477 8.659597
System: Pernigraniline on TiO2. 94 O O O O O O Ti
-0.044457 -0.045139 -0.044225 0.125110 0.124333 0.121267 0.511400
-1.819139 1.943341 5.706468 0.061341 3.819734 7.590802 0.062412
0.465834 0.465607 0.465280 5.176921 5.171609 5.170717 0.781327
S8
Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti O O O O O O Ti Ti Ti H
0.510438 0.512377 1.513505 1.511827 1.511562 1.547882 1.550652 1.546604 2.015284 2.004394 2.008232 2.114942 2.115484 2.116821 3.198960 3.187850 3.180384 3.301537 3.302780 3.304331 3.820649 3.815615 3.819314 3.754632 3.753974 3.754545 4.809805 4.795438 4.797101 5.229207 5.227202 5.227751 5.346713 5.347677 5.295990 5.768090 5.767360 5.769231 6.751269 6.749996 6.751883 6.833111 6.810257 6.812657 7.267808 7.271693 7.261039 7.377970 7.376927 7.379470 8.450945 8.459135 8.432361 8.559760 8.558199 8.561608 9.059925 9.057979 9.061443 9.021262 9.021060 9.021155 10.060870 10.062673 10.055675 3.483786
3.825253 7.588802 0.062280 3.824538 7.588464 -1.818225 1.941556 5.705509 0.058799 3.826468 7.587509 0.061901 3.825079 7.587969 0.060762 3.826018 7.589500 0.061636 3.825373 7.587993 0.063508 3.817330 7.593236 -1.819361 1.942956 5.706320 0.066390 3.820526 7.588349 0.061730 3.825002 7.588313 -1.810733 1.939843 5.703716 -1.818730 1.943531 5.706909 -1.819830 1.944201 5.706124 0.063626 3.824302 7.589477 -1.819077 1.947602 5.706427 -1.819709 1.943198 5.706381 -1.823198 1.946582 5.707199 -1.820435 1.942879 5.706529 -1.820187 1.943170 5.706975 0.061481 3.824443 7.588345 -1.822407 1.937809 5.711525 5.019997
0.779219 0.776655 2.289245 2.288253 2.285245 4.299122 4.300675 4.300566 4.381589 4.370001 4.363213 -0.167285 -0.168327 -0.169196 5.790310 5.794010 5.774632 1.242886 1.241699 1.243596 3.334817 3.333482 3.332403 1.310921 1.310883 1.312323 4.859005 4.860088 4.868369 0.569683 0.567180 0.565707 5.230574 5.238838 5.155128 0.935972 0.938044 0.930388 2.464617 2.464953 2.457686 4.489802 4.492756 4.492763 4.552680 4.562372 4.531776 0.011703 0.011369 0.010156 5.976358 5.971350 5.952165 1.423758 1.422023 1.425567 3.515211 3.510555 3.515593 1.502013 1.501139 1.500909 5.026839 5.015680 5.045881 9.378633
S9
C C H C C H C C H N H C C H C C H C C H N
3.940217 4.286293 4.801862 5.060846 5.611127 5.869378 6.384405 6.731490 7.184260 7.957811 8.751719 9.186276 9.542958 10.023493 10.290883 10.870751 11.137640 11.616725 11.975060 12.405370 13.210599
7.043953 5.695085 8.921709 7.895421 5.269783 4.250462 7.457233 6.123462 8.116958 5.561877 8.163673 6.141759 7.488161 4.259159 5.288155 7.915831 8.937799 5.726705 7.060796 5.064559 7.624271
8.605578 9.023460 7.878805 8.207469 9.052409 9.397815 8.197580 8.678071 7.803187 8.758767 9.515598 8.735453 9.135798 7.998781 8.312469 9.119792 9.454608 8.259934 8.718392 7.846387 8.755496
REFERENCES (1) Peng, X. Y.; Luan, F.; Liu, X. X.; Diamond, D.; Lau, K. T. pH-Controlled Morphological Structure of Polyaniline during Electrochemical Deposition. Electrochim. Acta 2009, 54, 6172-6177.
S10
