Simulation of SERS by a DFT study: A comparison of static and near-resonance Raman for 4-mercaptopyridine on small Ag clusters

Journal of Optics (United Kingdom)

Volumn 17, Issue 11, 2015, Pages

  Birke, Ronald L ^a   Lombardi, John R ^a  

^a CITY COLLEGE OF NEW YORK   (United States)

Author keywords

Ag cluster thiol binding; DFT TDDFT; surface enhanced Raman spectroscopy

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; RESONANCE; SILVER; SILVER METALLOGRAPHY; SUBSTRATES; SURFACE SCATTERING; SURFACE STRUCTURE;

AG CLUSTERS; DFT-TDDFT; FREQUENCY DEPENDENT; GEOMETRIC OPTIMIZATION; OSCILLATOR STRENGTHS; RESONANCE RAMAN SPECTRA; SURFACE ENHANCED RAMAN SPECTROSCOPY; SURFACE-ENHANCED RAMAN SCATTERING SPECTRUM;

SILVER COMPOUNDS;

EID: 84946761971     PISSN: 20408978     EISSN: 20408986     Source Type: Journal    
DOI: 10.1088/2040-8978/17/11/114004     Document Type: Article

References (55)

1. Van Duyne R P 1979 Chemical and Biochemical Applications of Lasers vol 4 ed C B Moore (New York: Academic) ch 5
2. Furtak T E 1984 Advances in Laser Spectroscopy vol 2 ed B Garetz and J R Lombardi (Chichester: Wiley) p175
3. Birke R L and Lombardi J R 1988 Surface-enhanced Raman scattering Spectroelectrochemistry, Theory and Practice ed R J Gale (New York: Plenum) 263-348 ch 6 pp
4. Moskovits A 1985 Rev. Mod. Phys. 57 783
5. Campion A and Kambhampati P 1998 Chem. Soc. Rev. 27 241-50
6. Fleischman M, Hendra P J and McQuillan A J 1974 Chem. Phys. Lett. 26 163-6
7. Jeanmaire D L and Van Duyne R P 1977 Electroanal. Chem. 84 1-20
8. Albrecht M G and Creighton J A 1977 J. Am. Chem. Soc. 99 5215-7
9. Schlucker S 2014 Angew, Chem. Int. Ed. 53 4756
10. Nie S and Emory S R 1997 Science 275 1102
11. Kneipp K, Wang Y, Kneipp H, Perelman L, Itzkan I, Dasari R R and Feld M S 1997 Phys. Rev. Lett. 78 1667
12. Xu H, Bjerneld E, Käll M and Börjesson L 1999 Phys. Rev. Lett. 83 4357
13. Michaels A M, Jiang J and Brus L E 2000 J. Phys. Chem. B 104 11965
14. Bosnick K A, Jiang J and Brus L E 2002 J. Phys. Chem. B 106 8096
15. Bosnick K A, Jiang J and Brus L E 2002 J. Phys. Chem. B 106 11965
16. Lombardi J R, Birke R L, Lu T and Xu J 1986 J. Chem. Phys. 84 4174
17. Albrecht A C 1961 J. Chem. Phys. 34 1476
18. Lombardi J R and Birke R L 2008 J. Phys. Chem. C 112 5605
19. Lombardi J R and Birke R L 2009 Acc. Chem. Res. 42 734-42
20. Zhao L, Jensen L and Schatz G 2006 J. Am. Chem. Soc. 128 2911
21. Jensen L, Schatz G and Zhao L 2007 J. Phys. Chem. C 111 4756
22. Birke R L, Znamenskiy V and Lombardi J R 2010 J. Chem. Phys. 132 214707
23. Zhang L, Bai Y, Shang Z and Mo Y 2007 J. Raman Spectrosc. 38 1106
24. Guo H, Ding L, Zhang T and Mo Y 2013 J. Mol. Struct. 1035 231
25. Hu J, Zhang B, Zhao W, Xu W, Li B and Fan Y 2002 Spectra Acta A 58 2877
26. Balwin J, Schuler N, Butler I S and Andrews M P 1996 Langmuir 12 6389
27. Choa Y, Zhou Q, li Y, Yang Y and Zheng J 2007 J. Phys. Chem. C 111 16990
28. Wang Z and Rothberg L 2005 J. Phys. Chem. B 109 3387
29. Gardner A M and Wright T G 2011 J. Chem. Phys. 135 114305
30. Zayak A T, Hu Y S, Choo H, Bokor J, Cabrini S, Schuck P J and Neaton J B 2011 Phys. Rev. Lett. 106 083003
31. Saikin S K, Olivares-Amaya R, Rappoport D, Stopa M and Aspuru-Guzik A 2009 Phys. Chem. Chem. Phys. 11 9401
32. Jensen L, Aikens C M and Schatz G C 2005 Chem. Soc. Rev. 37 1061
33. Morton S M and Jensen L 2009 J. Am. Chem. Soc. 131 4090
34. Lombardi J R and Birke R L 2007 J. Chem. Phys. 126 244709
35. Jensen J, Zhao L L, Autschbach J and Schatz G C 2005 J. Chem. Phys. 123 174110
36. Jensen J, Autschbach L J and Schatz G C 2005 J. Chem. Phys. 123 224115
37. Kane K A and Jensen L 2010 J. Phys. Chem. C 114 5540
38. Hermida-Ramon J M, Guerrrin L and Alvarez-Puebla R A 2013 J. Phys. Chem. A 117 4584
39. Egidi F, Bloino J, Cappelli C and Barone V 2014 J. Chem. Theory Comput. 10 346
40. Norman P, Bishop D M, Jensen H J A and Odershede J 2001 J. Chem. Phys. 115 10323
41. Norman P, Bishop D M, Jensen H J A and Odershede J 2005 J. Chem. Phys. 123 194103
42. Mohammed A, Agren H and Norman P 2009 Chem. Phys. Lett. 468 119
43. Mohammed A, Agren H and Norman P 2009 Phys. Chem. Chem. Phys. 11 4539
44. Frisch M J et al 2013 Gaussian 09, Revision D.01 (Wallingford, CT: Gaussian, Inc.)
45. Casida M E 1995 Recent Advances in Density Functional Methods ed D P Chong (Singapore: World Scientific) p155 ch 5
46. Hay P J and Wadt R W 1985 J. Chem. Phys. 82 299
47. Becke A D 1993 J. Chem. Phys. 98 5648
48. Stephens P J, Devlin F J, Chabalowski C F and Frisch M J 1994 J. Phys. Chem. 98 11623
49. Neugebauer J, Reiher M, Kind C and Hess B A 2002 J. Comput. Chem. 23 895
50. Cossaro A et al 2008 Science 321 943
51. Balwin J, Vlckova B, Andrews M P and Butler I S 1997 Langmuir 13 3744
52. Dollish F R, Fateley W G and Bentley F F 1974 Characteristic Raman Frequencies of Organic Compounds (New York: Wiley) p 264
53. Innes K K, Byrne J P and Ross I G 1967 J. Mol. Spectrosc. 22 125-47
54. Dirac P A M 1925 Proc. R. Soc. A 114 710
55. Chinsky L, Laigle A, Peticolas W L and Turpin P-Y 1982 J. Chem. Phys. 76 1