Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation

Journal of Chemical Physics

Volumn 144, Issue 19, 2016, Pages

  Mohammadpour, Mozhdeh ^a   Jamshidi, Zahra ^a  

^a CHEMISTRY AND CHEMICAL ENGINEERING RESEARCH CENTER OF IRAN   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHARGE TRANSFER; EXCITED STATES; GROUND STATE; RAMAN SCATTERING; RAMAN SPECTROSCOPY; RESONANCE;

AB INITIO CALCULATIONS; CHARGE TRANSFER STATE; COMPARATIVE ASSESSMENT; DENSITY-FUNCTIONAL METHODS; EXCHANGE-CORRELATION FUNCTIONALS; GRADIENT APPROXIMATION; GROUND STATE PROPERTIES; RESONANCE RAMAN SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 84969759511     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4948813     Document Type: Article

References (95)

1. K. Kneipp, Y. Wang, H. Kneipp, L. T. Perelman, I. Itzkan, R. R. Dasari, and M. S. Feld, Phys. Rev. lett. 78, 1667 (1997). 10.1103/PhysRevLett.78.1667
2. S. Nie and S. R. Emory, Science 275, 1102 (1997). 10.1126/science.275.5303.1102
3. K. Kneipp, H. Kneipp, I. Itzkan, R. R. Dasari, and M. S. Feld, Chem. Phys. 247, 155 (1999). 10.1016/S0301-0104(99)00165-2
4. J. E. Moore, S. M. Morton, and L. Jensen, J. Phys. Chem. Lett. 3, 2470 (2012). 10.1021/jz300492p
5. L. Jensen, C. M. Aikens, and G. C. Schatz, Chem. Soc. Rev. 37, 1061 (2008). 10.1039/b706023h
6. L. Zhao, L. Jensen, and G. C. Schatz, J. Am. Chem. Soc. 128, 2911 (2006). 10.1021/ja0556326
7. A. Otto, H. Grabhorn, and W. Akemann, J. Phys. Condens. Matter 4, 1143 (1992). 10.1088/0953-8984/4/5/001
8. A. Otto and M. Futamata, in Topics in Applied Physics, edited by K. Kneipp, M. Moskovits, and H. Kneipp (Springer, Boston, 2006), p. 147.
9. A. Otto, Light scattering in solids IV (Springer, 1984), p. 289.
10. A. C. Albrecht, J. Chem. Phys. 34, 1476 (1961). 10.1063/1.1701032
11. A. C. Albrecht and M. C. Hutly, J. Chem. Phys. 55, 4438 (1971). 10.1063/1.1676771
12. J. Tang and A. C. Albrecht, J. Chem. Phys. 49, 1144 (1968). 10.1063/1.1670202
13. J. Guthmuller, J. Chem. Phys. 144, 064106 (2016). 10.1063/1.4941449
14. J. Guthmuller and B. Champagne, J. Chem. Phys. 127, 164507 (2007). 10.1063/1.2790907
15. F. Santoro, C. Cappelli, and V. Barone, J. Chem. Theory Comput. 7, 1824 (2011). 10.1021/ct200054w
16. F. J. A. Ferrer, V. Barone, C. Cappelli, and F. Santoro, J. Chem. Theory Comput. 9, 3597 (2013). 10.1021/ct400197y
17. D. Rappoport, S. Shim, and A. Aspuru-Guzik, J. Phys. Chem. Lett. 2, 1254 (2011). 10.1021/jz200413g
18. F. Egidi, J. Bloino, C. Cappelli, and V. Barone, J. Chem. Theory Comput. 10, 346 (2014). 10.1021/ct400932e
19. S. Kupfer, M. Wächtler, J. Guthmuller, J. Popp, B. Dietzek, and L. González, J. Phys. Chem. C 116, 19968 (2012). 10.1021/jp3067958
20. J. Guthmuller, B. Champagne, C. Moucheron, and A. Kirsch-De Mesmaeker, J. Phys. Chem. B 114, 511 (2010). 10.1021/jp908154q
21. D. J. Tannor and E. J. Heller, J. Chem. Phys. 77, 202 (1982). 10.1063/1.443643
22. E. J. Heller, Acc. Chem. Res. 14, 368 (1981). 10.1021/ar00072a002
23. E. J. Heller, R. Sundberg, and D. Tannor, J. Phys. Chem. 86, 1822 (1982). 10.1021/j100207a018
24. S. Y. Lee and E. J. Heller, J. Chem. Phys. 71, 4777 (1979). 10.1063/1.438316
25. A. Baiardi, J. Bloino, and V. Barone, J. Chem. Phys. 141, 114108 (2014). 10.1063/1.4895534
26. E. J. Heller, J. Chem. Phys. 62, 1544 (1975). 10.1063/1.430620
27. E. J. Heller, J. Chem. Phys. 64, 63 (1976). 10.1063/1.431911
28. T. Petrenko and F. Neese, J. Chem. Phys. 137, 234107 (2012). 10.1063/1.4771959
29. T. Petrenko and F. Neese, J. Chem. Phys. 127, 164319 (2007). 10.1063/1.2770706
30. F. Neese, T. Petrenko, D. Ganyushin, and G. Olbrich, Coord. Chem. Rev. 251, 288 (2007). 10.1016/j.ccr.2006.05.019
31. D. W. Silverstein and L. Jensen, J. Chem. Phys. 136, 064111 (2012). 10.1063/1.3684236
32. D. W. Silverstein, N. Govind, H. J. J. Van Dam, and L. Jensen, J. Chem. Theory Comput. 9, 5490 (2013). 10.1021/ct4007772
33. H. Ma, J. Liu, and W. Liang, J. Chem. Theory Comput. 8, 4474 (2012). 10.1021/ct300640c
34. D. W. Silverstein and L. Jensen, J. Chem. Theory Comput. 6, 2845 (2010). 10.1021/ct1002779
35. W. A. Al-Saidi, S. A. Asher, and P. Norman, J. Phys. Chem. A 116, 7862 (2012). 10.1021/jp303920c
36. L. Jensen, L. L. Zhao, and G. C. Schatz, J. Phys. Chem. C 111, 4756 (2007). 10.1021/jp067634y
37. S. M. Morton and L. Jensen, J. Am. Chem. Soc. 131, 4090 (2009). 10.1021/ja809143c
38. J. M. Mullin, J. Autschbach, and G. C. Schatz, Comput. Theor. Chem. 987, 32 (2012). 10.1016/j.comptc.2011.08.027
39. L. Chen, Y. Gao, H. Xu, Z. Wang, Z. Li, and R. Q. Zhang, Phys. Chem. Chem. Phys. 16, 20665 (2014). 10.1039/C4CP03205E
40. L. Chen, Z. Li, Y. Meng, M. Lu, Z. Wang, and R.-Q. Zhang, J. Phys. Chem. C 117, 12544 (2013). 10.1021/jp401462t
41. L. Chen, Y. Gao, Y. Cheng, H. Li, Z. Wang, Z. Li, and R. Q. Zhang, Nanoscale 8, 4086 (2016). 10.1039/C5NR07246H
42. S. Liu, Y. Li, X. Zhao, X. Liu, and M. Chen, Spectrochim. Acta, Part A 82, 205 (2011). 10.1016/j.saa.2011.07.035
43. L. Jensen, J. Autschbach, and G. C. Schatz, J. Chem. Phys. 122, 224115 (2005). 10.1063/1.1929740
44. L. Jensen, L. L. Zhao, J. Autschbach, and G. C. Schatz, J. Chem. Phys. 123, 174110 (2005). 10.1063/1.2046670
45. L. E. Orgel, An Introduction to Transition Metal Chemistry, Ligand Field Theory (John Wiley and Sons, New York, 1966).
46. E. I. Solomon, Comments Inorg. Chem. 3, 227 (1984). 10.1080/02603598408080072
47. E. I. Solomon and A. B. P. Lever, in Inorganic Electronic Structure and Spectroscopy, edited by E. I. Solomon and A. B. P. Lever (Wiley, New York, 1999), Vol. 1, p. 1.
48. C. J. Ballhausen and H. B. Gray, Molecular Orbital Theory (Benjamin, New York, 1964).
49. K. Andersson, Theor. Chim. Acta 91, 31 (1995). 10.1007/BF01113860
50. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995), p. 55.
51. J. F. Gaff, S. Franzen, and B. Delley, J. Phys. Chem. A 114, 11681 (2010). 10.1021/jp103321x
52. T. Petrenko, K. Ray, K. E. Wieghardt, and F. Neese, J. Am. Chem. Soc. 128, 4422 (2006). 10.1021/ja0578451
53. J. Neugebauer, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 8623 (2002). 10.1063/1.1506919
54. See supplementary material at http://dx.doi.org/10.1063/1.4948813 E-JCPSA6-144-030619 for type of functionals in Table S1, TDDFT results for Py in comparison with experiment Table S2, properties of charge transfer excitation state Tables S3-S5, vibrational frequency details Tables S6 and S7and Figs. S1 and S2, effect of cluster size on pattern of CT spectra Fig. S3, and excited state Cartesian gradient vector of complex Fig. S4.
55. J. A. Parkhill, D. Rappoport, and A. Aspuru-Guzik, J. Phys. Chem. Lett. 2, 1849 (2011). 10.1021/jz2005573
56. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 10.1063/1.463096
57. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
58. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291
59. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984). 10.1002/qua.560260826
60. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
61. M. Caricato, G. W. Trucks, M. J. Frisch, and K. B. Wiberg, J. Chem. Theory Comput. 7, 456 (2011). 10.1021/ct100662n
62. J. T. Golab, J. R. Sprague, K. T. Carron, G. C. Schatz, and R. P. Van Duyne, J. Chem. Phys. 88, 7942 (1988). 10.1063/1.454251
63. J. R. Hahn and W. Ho, J. Chem. Phys. 124, 204708 (2006). 10.1063/1.2200350
64. M. C. Yang, T. J. Rockey, D. Pursell, and H. L. Dai, J. Phys. Chem. B 105, 11945 (2001). 10.1021/jp013229p
65. B. B. Averkiev, Y. Zhao, and D. G. Truhlar, J. Mol. Catal. A: Chem. 324, 80 (2010). 10.1016/j.molcata.2010.03.016
66. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
67. A. H. Pakiari and Z. Jamshidi, J. Phys. Chem. A 114, 9212 (2010). 10.1021/jp100423b
68. Z. Jamshidi, M. F. Far, and A. Maghari, J. Phys. Chem. A 116, 12510 (2012). 10.1021/jp3106474
69. I. C. Walker, M. H. Palmer, and A. Hopkirk, J. Chem. Phys. 141, 365 (1990). 10.1016/0301-0104(90)87070-r
70. J. Wan, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 114, 5117 (2001). 10.1063/1.1351880
71. W. J. D. Beenken and T. Pullerits, J. Phys. Chem. B 108, 6164 (2004). 10.1021/jp037332l
72. M. E. Casida and D. R. Salahub, J. Chem. Phys. 113, 8918 (2000). 10.1063/1.1319649
73. T. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
74. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998). 10.1063/1.477711
75. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. 70, 933 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5¡933::AID-QUA39¿3.0.CO;2-Z
76. T. Petrenko, S. Kossmann, and F. Neese, J. Chem. Phys. 134, 054116 (2011). 10.1063/1.3533441
77. A. D. Kulkarni and D. G. Truhlar, J. Chem. Theory Comput. 7, 2325 (2011). 10.1021/ct200188n
78. H. D. Stidham and D. P. Dilella, J. Raman Spectrosc. 8, 180 (1979). 10.1002/jrs.1250080314
79. J. P. Merrick, M. Damian, and L. Radom, J. Phys. Chem. A 111, 11683 (2007). 10.1021/jp073974n
80. J. Neugebauer and B. A. Hess, J. Chem. Phys. 118, 7215 (2003). 10.1063/1.1561045
81. J. A. Creighton, Surf. Sci. 124, 209 (1983). 10.1016/0039-6028(83)90345-X
82. J. R. Lombardi and R. L. Brike, J. Phys. Chem. C 112, 5605 (2008). 10.1021/jp800167v
83. R. L. Birke, V. Znamenskiy, and J. R. Lombardi, J. Chem. Phys. 132, 214707 (2010). 10.1063/1.3431210
84. S. P. Centeno, I. López-Tocón, J. Roman-Perez, J. F. Arenas, J. Soto, and J. C. Otero, J. Phys. Chem. C 116, 23639 (2012). 10.1021/jp307015a
85. A. P. Richter, J. R. Lombardi, and B. Zhao, J. Phys. Chem. C 114, 1610 (2010). 10.1021/jp909772e
86. A. Otto, K. H. Frank, and B. Reihl, Surf. Sci. 163, 140 (1985). 10.1016/0039-6028(85)90854-4
87. S. Sun and A. Brown, J. Phys. Chem. A 119, 3961 (2015). 10.1021/acs.jpca.5b01052
88. J. F. Arenas, J. Soto, I. L. Tocón, D. J. Fernández, J. C. Otero, and J. I. Marcos, J. Chem. Phys. 116, 7207 (2002). 10.1063/1.1450542
89. D. Y. Wu, M. Hayashi, S. H. Lin, and Z. Q. Tian, Spectrochim. Acta, Part A 60, 137 (2004). 10.1016/S1386-1425(03)00190-2
90. I. López-Tocón, S. P. Centeno, J. C. Otero, and J. I. Marcos, J. Mol. Struct. 565, 369 (2001). 10.1016/S0022-2860(00)00803-6
91. F. Avila, C. Ruano, I. Lopez-Tocon, J. F. Arenas, J. Soto, and J. C. Otero, Chem. Commun. 47, 4213 (2011). 10.1039/c0cc05314g
92. D. L. Jeanmaire and R. P. Van Duyne, Int. J. Quantum Chem., Quantum Chem. Symp. 84, 1 (1977). 10.1016/S0022-0728(77)80224-6
93. S. Sun and A. Brown, J. Phys. Chem. A 118, 9228 (2014). 10.1021/jp503099m
94. N. Ramos-Berdullas, D. López-Carballeira, M. Mandado, and I. Pérez-Juste, Theor. Chem. Acc. 134, 60 (2015). 10.1007/s00214-015-1661-3
95. J. Gaff and S. Franzen, Chem. Phys. 397, 34 (2012). 10.1016/j.chemphys.2011.12.005