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jp504040d Si 001

The document provides computational details on optimizing the geometries of gold nanorods functionalized with aryl diazonium salts. Tables of coordinates from DFT calculations are presented for the functionalized gold nanorods and adsorbed molecules. The computational section focuses on simulating Raman spectra and providing the optimized geometries from the calculations.

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29 views9 pages

jp504040d Si 001

The document provides computational details on optimizing the geometries of gold nanorods functionalized with aryl diazonium salts. Tables of coordinates from DFT calculations are presented for the functionalized gold nanorods and adsorbed molecules. The computational section focuses on simulating Raman spectra and providing the optimized geometries from the calculations.

Uploaded by

vijayrchem
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© © All Rights Reserved
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Supporting Information

Tailoring the surface chemistry of gold nanorods


through Au-C/Ag-C covalent bonds using aryl
diazonium salts

Randa Ahmad1, Leïla Boubekeur‐Lecaque1*, Mai Nguyen1, Stéphanie Lau Truong1, Aazdine
Lamouri1, Philippe Decorse1, Anouk Galtayries2, Jean Pinson1, Nordin Felidj1 and Claire
Mangeney1*

Table of contents
I‐ SERS spectra ......................................................................................................................................... 2
II‐ Computational section ........................................................................................................................ 2
II‐1‐ Simulated Raman spectra ............................................................................................................ 2
II‐2‐ Optimized geometries.................................................................................................................. 3
I- SERS spectra

Figure S1: SERS spectra recorded on GNRs in solution at exc=785 nm, before (red) and
functionalization by dNB (black).

II- Computational section


II-1- Simulated Raman spectra

Figure S2. Simulated Raman spectra for NB-Au20f (black), NB-N2-Au20 (red), NB2-Au20f (blue)
II-2- Optimized geometries
NB-Ag

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000809 0.000273 -0.001112
2 6 0 -0.001195 0.000096 1.394434
3 6 0 1.219510 -0.000129 2.066219
4 6 0 2.434092 -0.000185 1.383444
5 6 0 2.419506 -0.000003 -0.012022
6 6 0 1.206934 0.000239 -0.720305
7 1 0 -0.953994 0.000446 -0.517779
8 1 0 -0.923744 0.000134 1.962647
9 1 0 3.361718 -0.000366 1.943332
10 1 0 3.369606 -0.000048 -0.537273
11 7 0 1.226181 -0.000330 3.535782
12 8 0 0.138839 -0.000280 4.114036
13 8 0 2.318734 -0.000540 4.104133
14 47 0 1.197771 0.000503 -2.825219
---------------------------------------------------------------------

NB2-Ag

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.001632 -0.030080 0.031448
2 6 0 -0.001042 -0.090758 1.435094
3 6 0 1.250132 -0.069098 2.066883
4 6 0 2.436907 0.032686 1.349422
5 6 0 2.400009 0.078381 -0.040844
6 6 0 1.176168 0.041920 -0.717920
7 1 0 -0.967005 -0.015216 -0.460126
8 1 0 3.337553 0.137229 -0.580057
9 6 0 -1.307803 -0.099242 2.147900
10 6 0 -1.643380 0.921635 3.047913
11 6 0 -2.250407 -1.097366 1.870377
12 6 0 -2.886314 0.945588 3.664918
13 1 0 -0.929492 1.708337 3.262241
14 6 0 -3.497263 -1.089526 2.483164
15 1 0 -1.996297 -1.897800 1.186068
16 6 0 -3.797829 -0.064253 3.372730
17 1 0 -3.157897 1.728478 4.359274
18 1 0 -4.229410 -1.860370 2.286405
19 7 0 1.374320 -0.214142 3.533014
20 7 0 -5.124440 -0.044374 4.022772
21 8 0 0.574795 -0.941869 4.105887
22 8 0 2.292266 0.385940 4.081188
23 8 0 -5.907497 -0.945441 3.746432
24 8 0 -5.365047 0.872898 4.798077
25 1 0 3.375902 0.054321 1.887409
26 47 0 1.100281 0.113864 -2.830566
---------------------------------------------------------------------
NB-N2-NB-Ag

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.001684 0.186219 -0.130816
2 6 0 -0.142549 0.021190 1.257995
3 6 0 1.023084 -0.087107 2.039487
4 6 0 2.285046 -0.026870 1.456828
5 6 0 2.403250 0.119950 0.073964
6 6 0 1.260177 0.224665 -0.735643
7 1 0 -0.913455 0.302962 -0.699980
8 1 0 3.158216 -0.111668 2.093353
9 1 0 3.398263 0.147988 -0.358700
10 7 0 0.948874 -0.315616 3.486497
11 8 0 -0.044292 -0.891198 3.929608
12 8 0 1.901657 0.069673 4.166233
13 47 0 1.423735 0.451739 -2.823940
14 7 0 -1.403596 0.115082 1.889923
15 7 0 -2.367330 -0.305810 1.201402
16 6 0 -3.632961 -0.153227 1.829106
17 6 0 -4.746294 -0.379750 1.007816
18 6 0 -3.804008 0.164617 3.188421
19 6 0 -6.032844 -0.262645 1.522705
20 1 0 -4.580158 -0.641978 -0.031943
21 6 0 -5.084781 0.272829 3.712221
22 1 0 -2.927461 0.307671 3.809780
23 6 0 -6.180523 0.063436 2.869861
24 1 0 -6.911524 -0.423094 0.910859
25 1 0 -5.253821 0.511517 4.755007
26 7 0 -7.538450 0.182676 3.425581
27 8 0 -7.643732 0.467710 4.617697
28 8 0 -8.485301 -0.008318 2.662781
---------------------------------------------------------------------

NB-Au20v

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 0.049332 -0.212463 0.030149
2 79 0 0.040935 -0.097435 2.822194
3 79 0 2.615632 -0.108047 1.129163
4 79 0 0.725096 2.306044 1.052296
5 79 0 0.195871 0.108241 5.539920
6 79 0 0.686414 2.491825 3.958385
7 79 0 2.685312 -0.033721 4.038368
8 79 0 3.414265 2.482479 2.153492
9 79 0 5.050744 0.097317 2.347755
10 79 0 1.516993 4.671444 2.231992
11 79 0 0.517608 0.421253 8.298023
12 79 0 1.053018 2.746978 6.836710
13 79 0 1.677716 4.895365 5.234549
14 79 0 2.943164 0.334883 6.913618
15 79 0 5.224734 0.333724 5.413424
16 79 0 5.904943 2.741131 3.642853
17 79 0 4.182935 4.891111 3.566632
18 79 0 7.456746 0.414152 3.733584
19 79 0 3.597362 2.734146 5.419124
20 79 0 2.337540 7.086227 3.529062
21 6 0 0.982368 9.783942 3.489221
22 6 0 0.901992 11.174136 3.496380
23 6 0 2.079443 11.912519 3.556292
24 6 0 3.328770 11.303008 3.609205
25 6 0 3.396578 9.912158 3.601333
26 6 0 2.226938 9.147914 3.539992
27 1 0 0.067014 9.206930 3.443028
28 1 0 -0.050494 11.685108 3.456917
29 1 0 4.221494 11.911893 3.655615
30 1 0 4.367836 9.434966 3.643259
31 7 0 2.000944 13.387835 3.564277
32 8 0 0.888788 13.900106 3.516967
33 8 0 3.052738 14.014311 3.617608
---------------------------------------------------------------------

NB-Au20f

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 -0.090758 -0.144030 -0.310046
2 79 0 -0.138283 -0.169291 2.488165
3 79 0 2.461418 -0.121558 0.832394
4 79 0 0.596624 2.319213 0.820888
5 79 0 -0.003147 -0.054881 5.216797
6 79 0 0.508907 2.375065 3.723554
7 79 0 2.483469 -0.212674 3.734102
8 79 0 3.255474 2.422537 1.991557
9 79 0 4.874885 0.026983 2.105018
10 79 0 1.367484 4.614520 2.086486
11 79 0 0.285501 0.175291 7.992607
12 79 0 0.869330 2.515751 6.586442
13 79 0 1.475031 4.704592 5.117573
14 79 0 2.701670 0.111770 6.592613
15 79 0 4.979179 0.120791 5.134430
16 79 0 5.690989 2.587904 3.529885
17 79 0 4.045681 4.738249 3.519015
18 79 0 7.267601 0.283167 3.541960
19 79 0 3.798119 2.853833 5.882709
20 79 0 2.235204 6.863529 3.517735
21 6 0 5.920126 2.933951 8.031919
22 6 0 6.625535 3.460392 9.111127
23 6 0 6.252333 4.701787 9.615633
24 6 0 5.198006 5.429908 9.074185
25 6 0 4.497504 4.897201 7.994766
26 6 0 4.858078 3.651412 7.479284
27 1 0 6.203349 1.968413 7.633748
28 1 0 7.451045 2.924177 9.559323
29 1 0 4.937612 6.391688 9.494989
30 1 0 3.675389 5.457117 7.568690
31 7 0 6.996317 5.262488 10.761806
32 8 0 7.921553 4.601907 11.218980
33 8 0 6.645375 6.355892 11.189305
---------------------------------------------------------------------
NB-N2-Au20v

---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 0.073724 -0.123982 0.030238
2 79 0 0.031630 -0.017215 2.818148
3 79 0 2.618090 -0.055671 1.172544
4 79 0 0.747669 2.415744 1.029184
5 79 0 0.145829 0.237021 5.536142
6 79 0 0.658552 2.591420 3.919759
7 79 0 2.651453 0.036754 4.077758
8 79 0 3.407402 2.551575 2.168962
9 79 0 5.036910 0.163535 2.423909
10 79 0 1.520145 4.782774 2.190714
11 79 0 0.421344 0.642690 8.286324
12 79 0 0.989064 2.941061 6.786252
13 79 0 1.634581 5.043761 5.155220
14 79 0 2.864019 0.483875 6.942964
15 79 0 5.168360 0.450205 5.476000
16 79 0 5.871098 2.869435 3.677986
17 79 0 4.163964 5.005785 3.545229
18 79 0 7.421963 0.540554 3.828924
19 79 0 3.543354 2.853438 5.411324
20 79 0 2.343337 7.160166 3.428185
21 7 0 2.524868 9.443591 3.624998
22 7 0 3.117721 9.961266 4.508815
23 6 0 3.237801 11.395420 4.674853
24 6 0 2.633104 12.296183 3.793404
25 6 0 3.988484 11.826078 5.765611
26 6 0 2.786766 13.656734 4.013261
27 1 0 2.055361 11.927774 2.955076
28 6 0 4.145084 13.189758 5.988180
29 1 0 4.439172 11.094482 6.424331
30 6 0 3.540504 14.078283 5.107157
31 1 0 2.337359 14.390809 3.358738
32 1 0 4.719680 13.566823 6.822588
33 7 0 3.703302 15.536429 5.340023
34 8 0 3.161238 16.295915 4.550060
35 8 0 4.368475 15.880954 6.305967
---------------------------------------------------------------------

NB2-Au20v
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 -0.976989 0.086673 0.810878
2 79 0 -0.236937 0.075851 3.505607
3 79 0 1.791593 0.040689 1.185265
4 79 0 0.069741 2.526105 1.697831
5 79 0 0.644647 0.149448 6.088346
6 79 0 0.812616 2.582935 4.514276
7 79 0 2.636414 -0.014916 3.971433
8 79 0 2.962129 2.546845 2.043757
9 79 0 4.470741 0.096547 1.712698
10 79 0 1.269302 4.802448 2.695420
11 79 0 1.703925 0.325850 8.668753
12 79 0 1.946895 2.690270 7.196670
13 79 0 2.227602 4.879956 5.562268
14 79 0 3.667240 0.208785 6.683855
15 79 0 5.465592 0.189221 4.630038
16 79 0 5.769369 2.643586 2.820595
17 79 0 4.191966 4.861448 3.272336
18 79 0 7.170011 0.254295 2.416194
19 79 0 4.019329 2.647024 5.147785
20 79 0 2.512826 7.121434 3.824035
21 6 0 1.202519 9.819981 4.136214
22 6 0 1.101572 11.206025 4.333538
23 6 0 2.304676 11.911047 4.481549
24 6 0 3.544730 11.285232 4.412175
25 6 0 3.611607 9.908408 4.228174
26 6 0 2.435421 9.167417 4.091717
27 1 0 0.284104 9.264525 3.990981
28 1 0 4.581559 9.428021 4.197671
29 6 0 -0.247393 11.834387 4.302762
30 6 0 -0.560095 12.817825 3.354422
31 6 0 -1.243662 11.397081 5.184618
32 6 0 -1.834866 13.362908 3.290498
33 1 0 0.196507 13.153986 2.655141
34 6 0 -2.523025 11.936552 5.135762
35 1 0 -1.008896 10.645028 5.928201
36 6 0 -2.799802 12.913654 4.186379
37 1 0 -2.090014 14.120455 2.562617
38 1 0 -3.298299 11.617659 5.818511
39 7 0 2.313634 13.359347 4.780227
40 7 0 -4.159986 13.488724 4.124471
41 8 0 1.432056 13.798208 5.505660
42 8 0 3.224868 14.024690 4.301398
43 8 0 -4.990071 13.073574 4.924130
44 8 0 -4.377462 14.345128 3.276380
45 1 0 4.442091 11.879842 4.523752
---------------------------------------------------------------------

NB2-Au20f
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 -0.131075 -0.150937 0.284366
2 79 0 0.497191 -0.492705 2.987761
3 79 0 2.542412 0.429839 0.869529
4 79 0 0.191631 2.261365 1.659775
5 79 0 1.243755 -0.652239 5.611724
6 79 0 0.813210 1.977868 4.485679
7 79 0 3.275218 0.021804 3.647264
8 79 0 2.949691 2.949291 2.249993
9 79 0 5.082331 1.084041 1.643830
10 79 0 0.669323 4.523729 3.115593
11 79 0 2.122849 -0.668712 8.273650
12 79 0 1.803488 1.885908 7.195512
13 79 0 1.526806 4.311782 6.025328
14 79 0 4.077658 0.053279 6.415491
15 79 0 5.870666 0.885963 4.570990
16 79 0 5.569573 3.602534 3.273862
17 79 0 3.506593 5.227575 3.924635
18 79 0 7.611050 1.822260 2.598224
19 79 0 4.298210 3.086709 5.971008
20 79 0 1.298416 6.754828 4.692489
21 6 0 6.078117 3.080166 8.406564
22 6 0 6.879233 3.596792 9.436914
23 6 0 7.022479 4.990883 9.488106
24 6 0 6.386505 5.835387 8.584331
25 6 0 5.605901 5.296931 7.566842
26 6 0 5.459768 3.913656 7.478155
27 1 0 5.932203 2.008675 8.363011
28 1 0 6.525290 6.904847 8.674856
29 1 0 5.129944 5.957546 6.854298
30 7 0 7.914567 5.635109 10.475875
31 8 0 8.940610 5.046890 10.787770
32 8 0 7.579819 6.735371 10.899765
33 6 0 7.451169 2.648297 10.431254
34 6 0 7.134466 2.757384 11.792104
35 6 0 8.259848 1.588452 10.002355
36 6 0 7.619417 1.835925 12.709722
37 1 0 6.497127 3.563595 12.135993
38 6 0 8.756781 0.661337 10.909946
39 1 0 8.517947 1.500685 8.953917
40 6 0 8.427162 0.799304 12.253363
41 1 0 7.381037 1.906831 13.761826
42 1 0 9.391772 -0.154968 10.594727
43 7 0 8.945277 -0.187578 13.224256
44 8 0 9.658019 -1.086979 12.795646
45 8 0 8.629802 -0.048808 14.399461
---------------------------------------------------------------------

NB-N2-NB-Au20
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 79 0 0.204157 0.210587 -0.213672
2 79 0 -0.033707 0.131250 2.569170
3 79 0 2.669064 0.055681 1.091964
4 79 0 0.953707 2.596317 1.043512
5 79 0 -0.099303 0.143110 5.298100
6 79 0 0.678590 2.588513 3.940320
7 79 0 2.494733 -0.072154 3.995266
8 79 0 3.544527 2.507420 2.369849
9 79 0 4.999652 0.004320 2.513803
10 79 0 1.794763 4.812644 2.448573
11 79 0 0.005334 0.249655 8.088321
12 79 0 0.814289 2.623975 6.847618
13 79 0 1.717715 4.824942 5.462901
14 79 0 2.528800 0.080214 6.902012
15 79 0 4.925146 0.017898 5.595344
16 79 0 5.909024 2.483339 4.066916
17 79 0 4.343234 4.754994 4.017479
18 79 0 7.291927 0.050188 4.110322
19 79 0 3.463509 2.521561 5.644930
20 79 0 2.658862 7.075337 3.971363
21 6 0 1.343123 9.802499 4.036763
22 6 0 1.301076 11.196260 4.075003
23 6 0 2.487566 11.923587 4.089391
24 6 0 3.738950 11.279018 4.087635
25 6 0 3.763111 9.873751 4.061178
26 6 0 2.578975 9.138859 4.024089
27 1 0 0.410748 9.247189 4.016891
28 1 0 0.359169 11.732436 4.083289
29 1 0 4.736048 9.395633 4.089917
30 7 0 2.389589 13.387847 4.061758
31 8 0 1.375765 13.891230 4.547335
32 8 0 3.309905 14.016187 3.541341
33 7 0 4.919373 12.036675 4.259627
34 7 0 5.950049 11.528384 3.753237
35 6 0 7.136902 12.274408 3.982776
36 6 0 7.155547 13.581500 4.501845
37 6 0 8.331665 11.634272 3.624958
38 6 0 8.368427 14.232655 4.677043
39 1 0 6.216872 14.065282 4.746031
40 6 0 9.551726 12.277159 3.806945
41 1 0 8.282224 10.632566 3.210727
42 6 0 9.548778 13.567922 4.332276
43 1 0 8.420800 15.240436 5.070113
44 1 0 10.491562 11.806190 3.548003
45 7 0 10.835582 14.259012 4.522636
46 8 0 11.859511 13.651644 4.211721
47 8 0 10.806585 15.399617 4.982152
---------------------------------------------------------------------

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