Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K) n (n 1, 2) clusters

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Karamanis, Panaghiotis ^a   Marchal, Remi ^a   Carbonniére, Philippe ^a   Pouchan, Claude ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO METHOD; ALKALI DOPING; CHARGE-TRANSFER EXCITED STATE; CLUSTER STRUCTURE; COMPUTATIONAL COSTS; COUPLED-CLUSTER THEORY; DOPING AGENT; FUNCTIONALS; HYPER-POLARIZABILITY; HYPERPOLARIZABILITIES; IN-DEPTH STUDY; K-DOPED; LONG RANGE; LOWEST ENERGY STRUCTURE; METHOD ASSESSMENT; OPEN-SHELL; POLARIZABILITIES; PREDICTIVE CAPABILITIES; SILICON CLUSTERS; SPIN CONTAMINATION; STABLE CONFIGURATION; THEORETICAL STUDY;

CAMS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ION EXCHANGE; ISOMERS; POLARIZATION; SODIUM;

SILICON;

EID: 79961098320     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3615499     Document Type: Article

References (93)

1. P. C. Ray, Chem. Rev. 110, 5332 (2010). 10.1021/cr900335q
2. S. G. Raptis, M. G. Papadopoulos, and A. J. Sadlej, Phys. Chem. Chem. Phys. 2, 3393 (2000). 10.1039/b003432k
3. M. G. Papadopoulos, S. G. Raptis, I. N. Demetrouplos, and S. M. Nasiou, Theor. Chem. Acc. 99, 124 (1998).
4. M. Theologitis, G. C. Screttas, S. G. Raptis, and M. G. Papadopoulos, Int. J. Quantum Chem. 72, 177 (1999). 10.1002/(SICI)1097-461X(1999)72:3177::AID- QUA23.0.CO;2-3
5. B. Champagne, M. Spassova, J. B. Jadin, and B. Kirtman, J. Chem. Phys. 116, 3935 (2002). 10.1063/1.1446046
6. M. Spassova, B. Champagne, and B. Kirtman, Chem. Phys. Lett. 412, 217 (2005). 10.1016/j.cplett.2005.06.106 (Pubitemid 41085113)
7. W. Chen, Z.-R. Li, D. Wu, Y. Li, C.-C Sun, and F. L. Gu, J. Am. Chem. Soc. 127, 10977 (2005). 10.1021/ja050601w (Pubitemid 41129873)
8. A. Datta and S. K. Patti, J. Phys. Chem. A 108, 9527 (2004). 10.1021/jp047204c
9. W. Chen, Z.-R. Li, D. Wu, Y. Li, C.-C. Sun, F. L. Gu, and Y. Aoki, J. Am. Chem. Soc. 128, 1072 (2006). 10.1021/ja056314+ (Pubitemid 43192051)
10. J. L. Dye, Science 301, 607 (2003). 10.1126/science.1088103 (Pubitemid 36927937)
11. A. S. Ichimura and J. L. Dye, Inorg. Chem. 36, 3816 (1997). 10.1021/ic970551z
12. J. L. Dye, J. Am. Chem. Soc. 124, 1170 (2002). 10.1021/ja016554z (Pubitemid 34169115)
13. J. Kim, A. S. Ichimura, R. H. Huang, M. Redko, R. C. Phillips, J. E. Jackson, and J. L. Dye, J. Am. Chem. Soc. 121, 10666 (1999). 10.1021/ja992667v
14. E. Jimenez-Izal, J. M. Matxain, M. Piris, and J. M. Ugalde, J. Phys. Chem. C 114, 2476 (2010). 10.1021/jp909357c
15. B. K. Rao, S. N. Khanna, and P. Jena, Phys. Rev. B 62, 4666 (2000). 10.1103/PhysRevB.62.4666
16. A. D. Zdetsis, J. Chem. Phys. 127, 214306 (2007). 10.1063/1.2805366 (Pubitemid 350234537)
17. A. F. Hebard, M. J. Rosseinsky, R. C. Haddon, D. W. Murphy, S. H. Glarum, T. T. M. Palstra, A. P. Ramirez, and A. R. Kortan, Nature (London) 350, 600 (1991). 10.1038/350600a0 (Pubitemid 21727125)
18. R. C. Haddon, A. F. Hebard, M. J. Rosseinsky, D. W. Murphy, S. J. Duclos, K. B. Lyons, B. Miller, J. M. Rosamilia, R. M. Fleming, A. R. Kortan, S. H. Glarum, A. V. Makhija, A. J. Muller, R. H. Eick, S. M. Zahurak, R. Tycko, G. Dabbagh, and F. A. Thiel, Nature (London) 350, 320 (1991). 10.1038/350320a0 (Pubitemid 21738640)
19. K. R. S. Chandrakumar, and S. K. Ghosh, Nano Lett. 8, 13 (2008). 10.1021/nl071456i (Pubitemid 351177768)
20. Q. Sun, P. Jena, Q. Wang, and M. Marquez, J. Am. Chem. Soc. 128, 9741 (2006). 10.1021/ja058330c (Pubitemid 44147958)
21. T. K. Ghanty, A. Banerjee, and A. Chakrabatrti, J. Phys. Chem. C 114, 20 (2010). 10.1021/jp906400t
22. V. Kumar, Nanosilicon (Elsevier, New York, 2007).
23. K. Kaya, T. Sugioka, T. Taguwa, K. Hoshino, and A. Nakajima, Z. Phys. D: At., Mol. Clusters D26, S201 (1993). 10.1007/BF01425664
24. R. Kishi, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys. 107, 3056 (1997). 10.1063/1.474661
25. R. Kishi, H. Kawamata, Y. Negishi, S. Iwata, A. Nakajima, and K. Kaya, J. Chem. Phys. 107, 10029 (1997). 10.1063/1.474160
26. S. Wei, R. N. Barnet, and U. Landman, Phys. Rev B 55, 7935 (1997). 10.1103/PhysRevB.55.7935
27. C. Majumder and S. K. Kulshreshtha, Phys. Rev. B 70, 245426 (2004). 10.1103/PhysRevB.70.245426 (Pubitemid 40362499)
28. C. Sporea, F. Rabilloud, A. R. Allouche, and M. Frécon, J. Phys. Chem. A 110, 1046 (2006). 10.1021/jp055014b
29. C. Sporea, F. Rabilloud, X. Cosson, A. R. Allouche, and M. Aubert-Frécon, J. Phys. Chem. A 110, 6038 (2006). 10.1021/jp0567927 (Pubitemid 43829044)
30. C. Sporea, F. Rabilloud, and M. Aubert-Frécon, J. Mol. Struct.: THEOCHEM 802, 85 (2007). 10.1016/j.theochem.2006.09.019
31. J.-C. Yang, L. Lin, Y. Zhang, and Z. F. Jalbout, Theor. Chem. Acc. 121, 83 (2008). 10.1007/s00214-008-0452-5
32. D.-S. Hao, J.-R Liu, W.-G. Wu, and J.-C. Yang, Theor. Chem. Acc. 124, 431 (2009). 10.1007/s00214-009-0635-8
33. S.-D. Li, G.-M. Ren, and Z. H. Jin, J. Chem. Phys. 119, 10063 (2003). 10.1063/1.1617972
34. B. Hartke, Angew. Chem., Int. Ed. 41, 1468 (2002). 10.1002/1521- 3773(20020503)41:91468::AID-ANIE14683.0.CO;2-K
35. W. Hellman, R. G. Henning, S. Goedecker, C. J. Umrigar, B. Delley, and T. Lenosky, Phys. Rev. B 75, 085411 (2007). 10.1103/PhysRevB.75.085411
36. T. Halicioglu, Surf. Sci. Lett. 197, L233 (1988). 10.1016/0039-6028(88) 90621-8
37. X. Gu, S. Bulusu, X. Li, X. C. Zeng, J. Li, X. G. Gong, and L.-S. Wang, J. Phys. Chem. 111, 8228 (2007). 10.1021/jp071960b (Pubitemid 47012675)
38. A. D. Zdetsis, J. Chem. Phys. 127, 014314 (2007). 10.1063/1.2746030 (Pubitemid 47245135)
39. A. Vargas, G. Santarossa, M. Iannuzzi, and A. Baiker, Phys. Rev. B 80, 195421 (2009). 10.1103/PhysRevB.80.195421
40. R. R. Hudgins, M. Imai, M. F. Jarrold, and P. Dugourd, J. Chem. Phys. 111, 7865 (1999). 10.1063/1.480164
41. P. Karamanis, D. Bégué, and C. Pouchan, J. Chem. Phys. 127, 094706 (2007). 10.1063/1.2768365 (Pubitemid 47379127)
42. P. Karamanis, C. Pouchan, and J. Leszczynski, J. Phys. Chem. A 112, 13662 (2008). 10.1021/jp8071603
43. P. Karamanis and J. Leszczynski, J. Chem. Phys. 128, 154323 (2008). 10.1063/1.2902287 (Pubitemid 351574643)
44. P. Karamanis, D. Xenides, and J. Leszczynski, Chem. Phys. Lett. 457, 137 (2008). 10.1016/j.cplett.2008.03.070
45. P. Karamanis, D. Xenides, and J. Leszczynski, J. Chem. Phys. 129, 094708 (2008). 10.1063/1.2976771
46. P. Karamanis and C. Pouchan, Chem. Phys. Lett. 474, 162 (2009). 10.1016/j.cplett.2009.04.047
47. P. Karamanis and C. Pouchan, Int. J. Quantum Chem. 11, 788 (2011). 10.1002/qua.22854
48. P. Karamanis, C. Pouchan, C. A. Weatherford, and G. L. Gutsev, J. Phys. Chem. C 115, 97 (2011). 10.1021/jp107720m
49. R. Marchal, P. Carbonniére, and C. Pouchan, J. Chem. Phys. 131, 114105 (2009). 10.1063/1.3216382
50. P. Karamanis, P. Carbonniére, and C. Pouchan, Phys. Rev. A 80, 053201 (2009). 10.1103/PhysRevA.80.053201
51. R. Marchal, P. Carbonniére, and C. Pouchan, Int. J. Quantum Chem. 110, 2256 (2010); 10.1002/qua.22534
52. R. Marchal, P. Carbonniére, and C. Pouchan, J. Comput. Theor. Nanosci. 8, 568 (2011). 10.1166/jctn.2011.1724
53. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
54. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
55. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009.
56. J. M. Wittbrodt and H. B. Schlegel, J. Chem. Phys. 105, 6574 (1996). 10.1063/1.472497
57. H. Yuan and D. Cremer, Chem. Phys. Lett. 324, 389 (2000). 10.1016/S0009-2614(00)00644-8
58. M. Nakano, R. Kishi, T. Nitta, T. Kubo, K. Nakasuji, K. Kamada, K. Ohta, B. Champagne, E. Botek, and K. Yamaguchi, J. Phys. Chem. A 109, 885 (2005). 10.1021/jp046322x (Pubitemid 40213230)
59. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
60. T. Yanai, R. J. Harrison, and N. C. Handy, Mol. Phys. 103, 413 (2005). 10.1080/00268970412331319236 (Pubitemid 41632963)
61. M. J. G. Peach, T. Helgaker, P. Saek, T. W. Keal, O. B. Lutns, D. J. Tozer, and N. C. Handy, Phys. Chem. Chem. Phys. 8, 558 (2006). 10.1039/b511865d
62. R. Kobayashi and R. D. Amos, Chem. Phys. Lett. 420, 106 (2006). 10.1016/j.cplett.2005.12.040 (Pubitemid 43290296)
63. D. Jacquemin, E. A. Perpte, M. Medved, G. Scalmani, M. J. Frisch, R. Kobayashi, and C. Adamo, J. Chem. Phys. 126, 191108 (2007). 10.1063/1.2741246 (Pubitemid 46794107)
64. P. A. Limacher, K. V. Mikkelsen, and H. P. Lthi, J. Chem. Phys. 130, 194114 (2009). 10.1063/1.3139023
65. L. Ferrighia, L. Frediania, C. Cappelli, P. Saekc, H. gren, T. Helgakerd, and K. Ruuda, Chem. Phys. Lett. 425, 267 (2006). 10.1016/j.cplett.2006.04.112 (Pubitemid 43903439)
66. H. Ikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587 (Pubitemid 32795665)
67. R. Kishi, S. Bonness, K. Yoneda, H. Takahashi, M. Nakano, E. Botek, B. Chamagne, T. Kubo, K. Kamada, K. Ohta, and T. Tsuneda, J. Chem. Phys. 132, 094107 (2010). 10.1063/1.3332707
68. B. Champagne, E. A. Perpte, S. van Gisbergen, E. J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. Robins, and B. Kirtman, J. Chem. Phys. 109, 10489 (1998). 10.1063/1.477731 (Pubitemid 128678486)
69. B. Champagne, E. A. Perpte, D. Jacquemin, S. van Gisbergen, E. Baerends, C. Soubra-Ghaoui, K. Robins, and B. Kirtman, J. Phys. Chem. A 104, 4755 (2000). 10.1021/jp993839d
70. X. Zhu and X. C. Zeng, J. Chem Phys. 118, 3558 (2003). 10.1063/1.1535906
71. D. Hao, J. Liu, and J. Yang, J. Chem. Phys. A 112, 10113 (2008). 10.1021/jp804393k
72. D. Rayane, R. Antoine, P. Dugourd, E. Benichou, A. R. Allouche, M. Aubert-Frécon, and M. Broyer, Phys. Rev. Lett. 84, 1962 (2000). 10.1103/PhysRevLett.84.1962
73. A. D. Zdetsis, J. Chem. Phys. 127, 244308 (2009). 10.1063/1.2816138
74. K. Raghavachari and C. M. Rohlfing, J. Chem Phys. 89, 2219 (1988). 10.1063/1.455065
75. M. Rittby, R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988). 10.1021/j100322a004
76. P. J. Knowels, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
77. L. Koziol, M. Winkler, K. N. Houk, S. Venkataramani, W. Sander, and A. I. Krylov, J. Phys. Chem. A 111, 5071 (2007). 10.1021/jp0714522 (Pubitemid 47012620)
78. G. Maroulis, J. Chem. Phys. 111, 6846 (1999); 10.1063/1.479977
79. G. Maroulis, J. Chem. Phys. 111, 583 (1999); 10.1063/1.479339
80. G. Maroulis, Phys. Rev. A 57, 2440 (1998); 10.1103/PhysRevA.57.2440
81. G. Maroulis and C. Pouchan, J. Phys. Chem. B 107, 10683 (2003); 10.1021/jp027082t
82. G. Maroulis, Chem. Phys. 291, 81 (2003); 10.1016/S0301-0104(03)00186-1
83. G. Maroulis and D. Xenides, J. Phys. Chem. A 103, 4590 (1999); 10.1021/jp9911200
84. Maroulis and C. Pouchan, Phys. Chem. Chem. Phys. 5, 1992 (2003); 10.1039/b301441j
85. G. Maroulis, D. Begué, and C. Pouchan, J. Chem. Phys. 119, 794 (2003). 10.1063/1.1576210
86. See supplementary material at http://dx.doi.org/10.1063/1.3615499 E-JCPSA6-135-038128 for additional tables and CIS data.
87. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007). 10.1063/1.2721532 (Pubitemid 46644908)
88. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006). 10.1063/1.2244560 (Pubitemid 44267408)
89. S. Bonness, H. Fukui, K. Yoneda, R. Kishi, B. Champagne, E. Botek, and M. Nakano, Chem. Phys. Lett. 493, 195 (2010). 10.1016/j.cplett.2010.05.026
90. J. L. Oudar and D. S. Chelma, J. Chem. Phys. 66, 2664 (1977). 10.1063/1.434213
91. J. L. Oudar, J. Chem. Phys. 67, 446 (1977). 10.1063/1.434888
92. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94, 195 (1994). 10.1021/cr00025a007
93. P. Karamanis, R. Marchal, P. Carbonniére, and C. Pouchan, Chem. Phys. Lett. 500, 59 (2010). 10.1016/j.cplett.2010.09.074