First-principles calculations of circular dichroism of ligand-protected gold nanoparticles

European Physical Journal D

Volumn 52, Issue 1-3, 2009, Pages 179-182

  Hidalgo, F ^a   Sanchez Castillo A ^a   Garzon I L ^a   Noguez, C ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; GOLD COMPOUNDS; GOLD NANOCLUSTERS; GOLD NANOPARTICLES; LIGANDS; NANOCLUSTERS; NANOPARTICLES; OPTICAL MATERIALS; STEREOCHEMISTRY;

ATOMIC MODELS; CIRCULAR DICHROISM SPECTRA; FIRST-PRINCIPLES CALCULATION; GAIN INSIGHT; LIGAND MOLECULES; METALLIC CORES; OPTICAL ACTIVITY; PROTECTED GOLD NANOCLUSTERS;

DICHROISM;

EID: 67349101730     PISSN: 14346060     EISSN: 14346079     Source Type: Journal    
DOI: 10.1140/epjd/e2008-00271-3     Document Type: Conference Paper

References (31)

1. L. Barron, Molecular light scattering and optical activity, 2nd edition (Cambridge University Press, Cambridge, 2004)
2. T.G. Schaaff, R.L. Whetten, J. Phys. Chem. B 104, 2630 (2000)
3. H. Yao et al., J. Am. Chem. Soc. 127, 15536 (2005)
4. H. Yao, T. Fukui, K. Kimura, J. Phys. Chem. C 111, 14968 (2007)
5. N. Nishida et al., Chem. Mater. 19, 2831 (2007)
6. N. Nishida, H. Yao, K. Kimura, Langmuir 24, 2759 (2008)
7. Y. Yanagimoto et al., J. Phys. Chem. B 110, 11611 (2006)
8. C. Gautier, T. Bürgi, Chem. Commun. 43, 5393 (2005)
9. C. Gautier, T. Bürgi, J. Am. Chem. Soc. 128, 11079 (2006)
10. C. Gautier et al., Chirality 20, 486 (2008)
11. H. Yao, Curr. Nanosci. 4, 92 (2008)
12. C. Noguez, I.L. Garzón, Chem. Soc. Rev. (2009), DOI: 10.1039/b800404h
13. M.C. Daniel, D. Astruc, Chem. Rev. 104, 293 (2004)
14. C.E. Román-Velázquez, C. Noguez, I.L. Garzón, J. Phys. Chem. B 107, 12035 (2003)
15. J. Autschbach, T. Ziegler, S.J.A.V. Gisbergen, E.J. Baerends, J. Chem. Phys. 116, 6930 (2002)
16. T.D. Crawford, Theor. Chem. Acc. 115, 227 (2006)
17. I.L. Garzón et al., Phys. Rev. B 66, 073403 (2002)
18. I.L. Garzón et al., Eur. Phys. J. D 24, 105 (2003)
19. J.M. Soler et al., J. Phys. Cond. Mat. 14, 2745 (2002)
20. N. Troullier, J.L. Martins, Phys. Rev. B 43, 43 (1991)
21. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
22. I.E. Santizo, F. Hidalgo, L.A. Pérez, C. Noguez, I.L. Garzón, J. Phys. Chem. C 112, 17533 (2008)
23. F. Hidalgo, A. Sánchez-Castillo, C. Noguez, in preparation
24. I.L. Garzón et al., Phys. Rev. Lett. 85, 5250 (2000)
25. J.M. Soler et al., Phys. Rev. B 61, 5771 (2000)
26. H. Häkkinen, M. Walter, H. Grönbeck, J. Phys. Chem. B 110, 9927 (2006)
27. D.-E. Jiang, M.L. Tiago, W. Luo, S. Dai, J. Am. Chem. Soc. 130, 2777 (2008);
28. Y. Pei, Y. Gao, X.C. Zeng, J. Am. Chem. Soc. 130, 7830 (2008);
29. N.K. Chaki et al., J. Am. Chem. Soc. 130, 8608 (2008)
30. H. Tsunoyama et al., J. Phys. Chem. C 111, 4153 (2007)
31. Since non-fully relaxed structures could give spurious artifacts in the CD, we have checked this and noticed that the initial configurations were enough optimized and that these spurious effects are smaller than 5%. For instance, bottom panels of Figure 3 must have null CD since methyl-thiols do not absorb in this energy region. Although in this case CD signal is not zero, the deviations are less of 5% as compared with the top panels