Electronic supplementary material

Paper dedicated to the UNESCO International Year of Light and Light-based Technologies (IYL 2015). TCA special Issue on Health & Energy from the Sun: a Computational Perspective.

Astaxanthin interacting with metal clusters:

free radical scavenger and photovoltaic materials

Ana Martínez[*]

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, P.O. Box 70-360, Coyoacán, 04510, México D. F. México

Geometrical parameters (Cartesian coordinates) of the optimized structures are reported. Harmonic frequencies are available under request.

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ASTA-Cu

Standard orientation:

------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

------

1 6 0 13.032195 -0.359036 -0.201735

2 6 0 11.806545 -1.065967 0.352519

3 6 0 10.640010 -0.387945 0.619573

4 6 0 10.489352 1.044983 0.325718

5 6 0 11.804922 1.832023 0.128475

6 6 0 12.711907 0.993243 -0.809276

7 1 0 12.191520 0.838949 -1.763032

8 6 0 12.493468 2.049318 1.500173

9 6 0 11.627503 3.209482 -0.537255

10 6 0 9.558991 -1.194924 1.309966

11 6 0 9.294184 1.726574 0.249589

12 6 0 7.950579 1.203952 0.245167

13 6 0 6.778543 1.937765 0.225562

14 6 0 6.733527 3.449944 0.273408

15 6 0 5.528455 1.220987 0.165321

16 6 0 4.263870 1.777519 0.147292

17 6 0 3.076570 0.990316 0.088836

18 6 0 1.753510 1.432808 0.076374

19 6 0 1.384769 2.900725 0.127747

20 6 0 0.711311 0.460345 0.015345

21 6 0 -0.659292 0.722466 0.003912

22 6 0 -1.647194 -0.281886 -0.056530

23 6 0 -3.027215 -0.011889 -0.057605

24 6 0 -4.083343 -0.935817 -0.113900

25 6 0 -3.852939 -2.428575 -0.194000

26 6 0 -5.422690 -0.440210 -0.091213

27 6 0 -6.575947 -1.205999 -0.137023

28 6 0 -7.886120 -0.632049 -0.098392

29 6 0 -9.099063 -1.291446 -0.137867

30 6 0 -9.223396 -2.793635 -0.242737

31 6 0 -10.312459 -0.493749 -0.075954

32 6 0 -11.583359 -0.990492 -0.065623

33 6 0 -12.836761 -0.235876 0.037450

34 6 0 -13.026895 0.994925 -0.549098

35 6 0 -14.340669 1.660733 -0.489039

36 6 0 -15.481962 1.069638 0.333495

37 6 0 -15.024041 0.002754 1.307101

38 6 0 -13.976307 -0.986993 0.756766

39 6 0 -14.624982 -1.976893 -0.244331

40 6 0 -13.446504 -1.778994 1.975880

41 6 0 -12.001841 1.720889 -1.391110

42 1 0 10.033794 -2.004305 1.870914

43 1 0 8.972109 -0.575254 1.994579

44 1 0 13.780160 -0.271517 0.597678

45 1 0 13.639862 1.549273 -1.009676

46 1 0 11.893680 2.731937 2.111788

47 1 0 13.489360 2.494601 1.371557

48 1 0 12.596524 1.115865 2.061374

49 1 0 11.086815 3.134007 -1.487283

50 1 0 12.612293 3.650434 -0.736528

51 1 0 11.088426 3.910022 0.108647

52 1 0 9.362740 2.799939 0.117456

53 1 0 7.833592 0.126617 0.211662

54 1 0 6.245484 3.856424 -0.621618

55 1 0 6.157898 3.793122 1.142277

56 1 0 7.726478 3.896466 0.343646

57 1 0 5.599928 0.132270 0.133601

58 1 0 4.170261 2.859479 0.180633

59 1 0 3.227478 -0.090471 0.051854

60 1 0 0.806855 3.190316 -0.758519

61 1 0 0.765824 3.117652 1.007033

62 1 0 2.262153 3.547370 0.175142

63 1 0 1.020018 -0.585515 -0.023846

64 1 0 -0.998752 1.756856 0.045426

65 1 0 -1.303345 -1.313965 -0.101357

66 1 0 -3.310001 1.041396 -0.005906

67 1 0 -4.306801 -2.845769 -1.101562

68 1 0 -2.792971 -2.686130 -0.208302

69 1 0 -4.306765 -2.940986 0.663489

70 1 0 -5.540054 0.643030 -0.029358

71 1 0 -6.482368 -2.286305 -0.201144

72 1 0 -7.920417 0.456855 -0.026331

73 1 0 -9.796742 -3.076933 -1.134173

74 1 0 -8.252888 -3.288170 -0.303314

75 1 0 -9.751085 -3.204403 0.627680

76 1 0 -11.698470 -2.071312 -0.074217

77 1 0 -15.383304 -2.580285 0.269195

78 1 0 -15.119727 -1.444268 -1.058739

79 1 0 -13.877721 -2.661185 -0.664054

80 1 0 -12.830293 -2.634878 1.685619

81 1 0 -14.295558 -2.168261 2.550943

82 1 0 -12.849641 -1.142006 2.638954

83 1 0 -15.904863 -0.550968 1.651767

84 1 0 -14.594636 0.509842 2.181555

85 1 0 -10.164351 0.579632 0.008606

86 1 0 -12.518098 2.365760 -2.105888

87 1 0 -11.356344 1.022834 -1.931094

88 1 0 -11.360099 2.372653 -0.784610

89 1 0 8.868289 -1.673142 0.602168

90 8 0 11.966090 -2.381019 0.626202

91 8 0 13.653957 -1.258018 -1.230783

92 8 0 -16.461318 0.494545 -0.585633

93 8 0 -14.591844 2.701905 -1.147280

94 1 0 -15.952311 1.901454 0.874971

95 29 0 13.175392 -3.158766 -0.624928

96 1 0 14.333343 -0.793746 -1.753205

97 1 0 -16.762113 1.185537 -1.211498

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ASTA-Cu2

Standard orientation:

------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

------

1 6 0 -16.073476 1.067453 1.156182

2 6 0 -15.030549 2.023503 0.601780

3 6 0 -13.836734 1.453384 -0.054652

4 6 0 -13.789600 0.114642 -0.357450

5 6 0 -14.995621 -0.831254 -0.151787

6 6 0 -16.292225 -0.045675 0.143768

7 1 0 -16.679536 0.406277 -0.778293

8 6 0 -14.673064 -1.794518 1.019046

9 6 0 -15.262491 -1.673916 -1.423124

10 6 0 -12.763773 2.468387 -0.378182

11 6 0 -12.584769 -0.529935 -0.907038

12 6 0 -11.305286 -0.255356 -0.546978

13 6 0 -10.109706 -0.916335 -1.073276

14 6 0 -10.286644 -1.976587 -2.134860

15 6 0 -8.896641 -0.530332 -0.577593

16 6 0 -7.586610 -1.026989 -0.952447

17 6 0 -6.440022 -0.567299 -0.380676

18 6 0 -5.084123 -1.003554 -0.701418

19 6 0 -4.911774 -2.058616 -1.769892

20 6 0 -4.043083 -0.435426 -0.020214

21 6 0 -2.630677 -0.710565 -0.179158

22 6 0 -1.661585 -0.098337 0.558985

23 6 0 -0.249437 -0.371685 0.394166

24 6 0 0.793297 0.176724 1.088610

25 6 0 0.624105 1.197888 2.189891

26 6 0 2.148221 -0.247623 0.747642

27 6 0 3.297093 0.181060 1.338115

28 6 0 4.604892 -0.294330 0.928429

29 6 0 5.820190 0.049343 1.447969

30 6 0 6.004998 1.024194 2.586959

31 6 0 7.013084 -0.560180 0.855682

32 6 0 8.289088 -0.368931 1.272792

33 6 0 9.495768 -0.991224 0.701707

34 6 0 9.675023 -1.154179 -0.649201

35 6 0 10.901662 -1.780185 -1.182480

36 6 0 12.090180 -1.962403 -0.247764

37 6 0 11.630127 -2.329415 1.152270

38 6 0 10.546150 -1.404787 1.753915

39 6 0 11.189734 -0.133232 2.367600

40 6 0 9.866574 -2.207332 2.890435

41 6 0 8.709321 -0.702745 -1.721206

42 1 0 -13.238735 3.423028 -0.619361

43 1 0 -12.105161 2.658033 0.479039

44 1 0 -15.682272 0.657837 2.099476

45 1 0 -17.062003 -0.729214 0.517475

46 1 0 -13.751209 -2.352388 0.822553

47 1 0 -15.488177 -2.516424 1.147572

48 1 0 -14.540441 -1.259394 1.965613

49 1 0 -15.310594 -1.043795 -2.318806

50 1 0 -16.228198 -2.182249 -1.319472

51 1 0 -14.506612 -2.449330 -1.581814

52 1 0 -12.753780 -1.330446 -1.620395

53 1 0 -11.124142 0.500377 0.214545

54 1 0 -9.336319 -2.397356 -2.466523

55 1 0 -10.902553 -2.803841 -1.759899

56 1 0 -10.795304 -1.565614 -3.015619

57 1 0 -8.895170 0.245317 0.190500

58 1 0 -7.526351 -1.792224 -1.720941

59 1 0 -6.522304 0.200600 0.390360

60 1 0 -3.865383 -2.315980 -1.939286

61 1 0 -5.440336 -2.979481 -1.493831

62 1 0 -5.329633 -1.715833 -2.724521

63 1 0 -4.288699 0.315103 0.733153

64 1 0 -2.323818 -1.441220 -0.925344

65 1 0 -1.967190 0.631374 1.306686

66 1 0 -0.005326 -1.102455 -0.378822

67 1 0 1.153036 2.126373 1.941882

68 1 0 -0.421833 1.449880 2.370250

69 1 0 1.043875 0.824749 3.132283

70 1 0 2.227772 -0.977106 -0.060090

71 1 0 3.241484 0.906246 2.144911

72 1 0 4.598905 -1.010044 0.104254

73 1 0 6.637474 1.865885 2.279111

74 1 0 5.058412 1.432875 2.943655

75 1 0 6.498691 0.540051 3.439308

76 1 0 8.454729 0.259896 2.144092

77 1 0 11.954326 -0.421613 3.099735

78 1 0 11.657736 0.494105 1.605467

79 1 0 10.447150 0.473811 2.895453

80 1 0 9.152828 -1.597169 3.451151

81 1 0 10.626539 -2.566792 3.595584

82 1 0 9.326837 -3.075875 2.495728

83 1 0 12.488929 -2.376650 1.834781

84 1 0 11.225631 -3.349246 1.085775

85 1 0 6.826787 -1.240998 0.028100

86 1 0 9.266999 -0.417911 -2.616807

87 1 0 8.112569 0.149060 -1.388601

88 1 0 8.027314 -1.507392 -2.022300

89 1 0 -12.143104 2.148476 -1.218096

90 8 0 -15.210471 3.257460 0.737633

91 8 0 -17.305621 1.758326 1.420354

92 8 0 12.827104 -0.681988 -0.283015

93 8 0 11.006080 -2.143369 -2.372710

94 1 0 12.739165 -2.732743 -0.677440

95 1 0 -17.123521 2.724948 1.445911

96 1 0 13.758442 -0.784504 -0.012236

97 29 0 11.738595 3.254314 -1.585330

98 29 0 12.231944 1.135885 -0.965819

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Cu-ASTA-Cu

Standard orientation:

------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

------

1 6 0 -14.192165 0.231418 -0.319482

2 6 0 -12.993075 0.934446 0.294963

3 6 0 -11.840606 0.257573 0.604233

4 6 0 -11.671199 -1.174562 0.289203

5 6 0 -12.979627 -1.961831 0.054216

6 6 0 -13.850235 -1.120767 -0.916262

7 1 0 -13.293000 -0.966108 -1.848937

8 6 0 -13.714905 -2.173453 1.401925

9 6 0 -12.782052 -3.341262 -0.600148

10 6 0 -10.795074 1.050034 1.362742

11 6 0 -10.474439 -1.837185 0.215509

12 6 0 -9.129967 -1.288516 0.246640

13 6 0 -7.957390 -1.995280 0.251271

14 6 0 -7.874901 -3.504622 0.292662

15 6 0 -6.702944 -1.248859 0.223263

16 6 0 -5.446741 -1.775976 0.224408

17 6 0 -4.253064 -0.952949 0.198561

18 6 0 -2.949251 -1.363841 0.198612

19 6 0 -2.529650 -2.816287 0.225470

20 6 0 -1.897999 -0.349888 0.172260

21 6 0 -0.557519 -0.581603 0.169235

22 6 0 0.442218 0.470756 0.143698

23 6 0 1.782862 0.240705 0.140224

24 6 0 2.832389 1.256941 0.115030

25 6 0 2.409612 2.708582 0.090836

26 6 0 4.136940 0.848943 0.114168

27 6 0 5.328184 1.676051 0.090241

28 6 0 6.586121 1.154361 0.089014

29 6 0 7.837030 1.908398 0.063466

30 6 0 7.747075 3.417575 0.031433

31 6 0 9.013348 1.209989 0.062395

32 6 0 10.356496 1.763944 0.094240

33 6 0 11.538972 1.082779 0.007945

34 6 0 11.675537 -0.346928 -0.344644

35 6 0 12.787621 -1.056833 0.018452

36 6 0 13.871124 -0.466605 0.909188

37 6 0 13.651200 0.988215 1.303137

38 6 0 12.873999 1.818484 0.251523

39 6 0 13.671482 1.927150 -1.073659

40 6 0 12.719469 3.239445 0.821377

41 6 0 10.672853 -1.060002 -1.229583

42 1 0 -11.299798 1.828284 1.941945

43 1 0 -10.220256 0.409803 2.038458

44 1 0 -14.976408 0.144275 0.444547

45 1 0 -14.770490 -1.675447 -1.153140

46 1 0 -13.139499 -2.858433 2.033999

47 1 0 -14.708268 -2.613623 1.240270

48 1 0 -13.831798 -1.238585 1.957846

49 1 0 -12.221424 -3.268270 -1.538752

50 1 0 -13.760293 -3.788040 -0.818070

51 1 0 -12.252804 -4.034489 0.061746

52 1 0 -10.521751 -2.907422 0.052611

53 1 0 -9.037050 -0.208317 0.218540

54 1 0 -7.350888 -3.892043 -0.590676

55 1 0 -7.312129 -3.836140 1.174668

56 1 0 -8.857378 -3.977514 0.334271

57 1 0 -6.800248 -0.161665 0.200907

58 1 0 -5.325955 -2.855464 0.246888

59 1 0 -4.434359 0.123653 0.178021

60 1 0 -1.924212 -3.061901 -0.656179

61 1 0 -1.915238 -3.026449 1.110044

62 1 0 -3.382689 -3.496428 0.243488

63 1 0 -2.238738 0.686932 0.154216

64 1 0 -0.185236 -1.605254 0.186931

65 1 0 0.069061 1.494198 0.126925

66 1 0 2.125350 -0.795442 0.157493

67 1 0 1.793805 2.918428 -0.792783

68 1 0 1.804413 2.951029 0.973434

69 1 0 3.260792 3.391038 0.073118

70 1 0 4.321207 -0.227053 0.132836

71 1 0 5.203198 2.755199 0.071810

72 1 0 6.689360 0.067821 0.107489

73 1 0 8.727385 3.895436 -0.004812

74 1 0 7.184365 3.751875 -0.849487

75 1 0 7.219343 3.796173 0.916199

76 1 0 10.411878 2.832974 0.264775

77 1 0 14.675255 2.340217 -0.892286

78 1 0 13.758000 0.960836 -1.581478

79 1 0 13.159939 2.605066 -1.765431

80 1 0 12.235890 3.914188 0.106970

81 1 0 13.709088 3.657581 1.045469

82 1 0 12.133398 3.243629 1.747070

83 1 0 14.620180 1.455126 1.528901

84 1 0 13.073063 1.001111 2.235064

85 1 0 8.932629 0.127649 0.084223

86 1 0 11.206770 -1.777792 -1.860012

87 1 0 10.125122 -0.356037 -1.863039

88 1 0 9.941958 -1.644183 -0.655173

89 1 0 -10.089968 1.568914 0.699119

90 8 0 -13.171762 2.246749 0.580843

91 8 0 -14.763931 1.135678 -1.373367

92 8 0 15.210275 -0.653647 0.224514

93 8 0 13.016115 -2.339657 -0.365123

94 1 0 13.988587 -1.098855 1.794320

95 29 0 -14.310867 3.030934 -0.730179

96 1 0 -15.420310 0.675175 -1.927533

97 29 0 14.900114 -2.585403 -0.546884

98 1 0 15.436045 0.129698 -0.313525

------

ASTA-Cu3

Standard orientation:

------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

------

1 6 0 17.474912 0.835313 -0.417899

2 6 0 16.485236 1.292973 0.640570

3 6 0 15.218448 0.551458 0.779811

4 6 0 15.042877 -0.648315 0.128249

5 6 0 16.185071 -1.346056 -0.649371

6 6 0 17.552470 -0.682286 -0.375381

7 1 0 17.924112 -0.974767 0.615007

8 6 0 15.859868 -1.292880 -2.163867

9 6 0 16.318060 -2.829714 -0.224737

10 6 0 14.217868 1.202292 1.707998

11 6 0 13.766178 -1.372269 0.118822

12 6 0 12.520122 -0.816786 0.108884

13 6 0 11.267954 -1.553315 0.058937

14 6 0 11.314254 -3.063399 0.044335

15 6 0 10.093230 -0.830012 0.033524

16 6 0 8.752648 -1.334178 -0.008865

17 6 0 7.646587 -0.505156 -0.017970

18 6 0 6.278021 -0.924604 -0.056021

19 6 0 5.965327 -2.403667 -0.100190

20 6 0 5.281057 0.057586 -0.046581

21 6 0 3.882318 -0.130664 -0.072317

22 6 0 2.962366 0.929548 -0.049920

23 6 0 1.571781 0.747895 -0.071506

24 6 0 0.565378 1.746449 -0.044571

25 6 0 0.906492 3.221882 0.015079

26 6 0 -0.779041 1.343761 -0.071623

27 6 0 -1.907913 2.202524 -0.044323

28 6 0 -3.215079 1.739233 -0.071624

29 6 0 -4.403669 2.547361 -0.041260

30 6 0 -4.246544 4.051502 0.032052

31 6 0 -5.632928 1.906246 -0.072631

32 6 0 -6.927713 2.533212 -0.102528

33 6 0 -8.174971 1.943684 -0.086485

34 6 0 -8.444712 0.522883 0.175410

35 6 0 -9.628786 -0.081096 -0.196596

36 6 0 -10.710569 0.677412 -0.945947

37 6 0 -10.301978 2.081618 -1.365339

38 6 0 -9.420432 2.822296 -0.328412

39 6 0 -10.166169 3.039541 1.015556

40 6 0 -9.119366 4.212567 -0.918998

41 6 0 -7.464485 -0.356555 0.924474

42 1 0 14.758936 1.737450 2.492747

43 1 0 13.600309 1.949192 1.192610

44 1 0 17.100201 1.174316 -1.395080

45 1 0 18.285778 -1.028574 -1.111496

46 1 0 14.887336 -1.751784 -2.371414

47 1 0 16.623050 -1.838284 -2.731498

48 1 0 15.826388 -0.264564 -2.540050

49 1 0 16.358126 -2.931148 0.865924

50 1 0 17.250300 -3.236699 -0.633773

51 1 0 15.502333 -3.453323 -0.603203

52 1 0 13.833606 -2.453165 0.050552

53 1 0 12.426509 0.266495 0.105858

54 1 0 10.319252 -3.509483 0.011552

55 1 0 11.869948 -3.429174 -0.828609

56 1 0 11.822004 -3.448046 0.937616

57 1 0 10.184457 0.257885 0.049937

58 1 0 8.600893 -2.409469 -0.031869

59 1 0 7.823310 0.571441 0.009272

60 1 0 4.893102 -2.600962 -0.137318

61 1 0 6.419104 -2.872780 -0.982019

62 1 0 6.365778 -2.914538 0.784400

63 1 0 5.622521 1.094052 -0.011988