Effect of surrounding point charges on the density functional calculations of NixOx clusters (x = 4-12)

Journal of Computational Chemistry

Volumn 28, Issue 7, 2007, Pages 1240-1251

  Kadossov, Evgueni B ^a   Gaskell, Karen J ^a   Langell, Marjorie A ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

Density functional methods; Electronic structure ab initio calculations; Nickel oxide clusters; Point charge embedding

Indexed keywords

DENSITY FUNCTIONAL METHODS; ELECTRONIC STRUCTURE AB INITIO CALCULATIONS; NICKEL OXIDE CLUSTERS; POINT CHARGE EMBEDDING;

BINDING ENERGY; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IONIC CONDUCTION; LATTICE CONSTANTS; SURFACE PROPERTIES; X RAY PHOTOELECTRON SPECTROSCOPY;

NICKEL OXIDE;

EID: 34247513546     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20669     Document Type: Article

References (69)

1. Mott, N. F. Proc Phys Soc London 1949, 62, 416.
2. Mott, N. R Can J Phys 1956, 34, 1356.
3. Austin, I. G.; Mott, N. F. Science 1970, 168, 71.
4. Hubbard, J. Proc R Soc London Ser A 1964, 237, 277.
5. Hubbard, J. Proc R Soc London Ser A 1964, 281, 401.
6. Shen, Z. X.; Shih, C. K.; Jepsen, O.; Spicer, W. E.; Lindeau, I.; Allen, J. A. Phys Rev Lett 1990, 64, 2442.
7. Sawatzky, G. A.; Allen, J. W. Phys Rev Lett 1984, 53, 2339.
8. Fujimori, A.; Minami, F. Phys Rev B 1984, 30, 957.
9. Hufner, S. Adv Phys 1994, 43, 183.
10. Schuler, T. M.; Ederer, D. L.; Itza-Ortiz, S.; Woods, G. T.; Callcott, T. A.; Woicik, J. C. Phys Rev B 2005, 71, 115113.
11. Eder, R.; Dorneich, A.; Winter, H. Phys Rev B 2005, 71, 045105.
12. Bengone, O.; Alounai, M.; Hlochl, P.; Hugel, J. Phys Rev B 2000, 62, 16392.
13. Hufner, S.; Hulliger, F.; Osterwalder, J.; Riesterer, T. Solid State Commun 1984, 50, 83.
14. McKay, J. M.; Henrich, V. E. Phys Rev Lett 1984, 53, 2343.
15. Osterwalder, J.; Riesterer, T.; Hulliger, F. Solid State Commun 1984, 52, 793.
16. Hufner, S.; Riesterer, T. Phys Rev B 1986, 33, 7267.
17. Cox, P. A. Transition Metal Oxides: An Introduction to Their Electronic Structure and Properties. The International Series of Monographs on Chemistry, Vol. 27; Clarendon Press: Oxford, 1995.
18. Powell, R. J.; Spicer, W. E. Phys Rev B 1970, 2, 2181.
19. Zheng, H. Phys Rev B 1993, 48, 14868.
20. Neshev, N. M.; Alexiev, V. D.; Parvanov, V. M.; Mineva, T. I.; Chihaia, V.; Munteanu, G. Bulgarian Chem Commun 1998, 30, 323.
21. Nagai, J.; Morisaki, S. Solid State Ionics 2003, 165, 149.
22. Takahashi, H.; Munakata, F.; Yamanaka, M. J Phys: Condens Matter 1995, 7, 1583.
23. Bredow, T.; Geudtner, G.; Jug, K. J Comput Chem 2001, 22, 89.
24. Satitkovitchai, K.; Pavlyukh, Y.; Hubner, W. Phys Rev B 2003, 67, 165413.
25. Faleev, S. V.; van Schilfgaarde, M.; Kotani, T. Phys Rev Lett 2004, 93, 126406.
26. Hoeft, J. T.; Kittel, M.; Polchik, M.; Bao, S.; Toomes, R. L.; Kang, J.-H.; Woodruff, D. P.; Pascal, M.; Lamont, C. L. A. Phys Rev Lett 2001, 87, 086101.
27. Kittel, M.; Hoeft, J. T.; Bao, S.; Polchik, M.; Toomes, R. L.; Kang, J.-H.; Woodruff, D. P.; Pascal, M.; Lament, C. L. A. Surf Sci 2002, 499, 1.
28. Pacchioni, G.; Di Valentin, C.; Dominguez-Ariza, D.; Illas, F.; Bredow, T.; Kluner, T.; Staemmler, V. J Phys: Condens Matter 2004, 16, S2497.
29. Di Valentin, C.; Pacchioni, G.; Bredow, T.; Dominguez-Ariza, D.; Illas, F. J Chem Phys 2002, 117, 2299.
30. Bredow, T. J Phys Chem B 2002, 106, 7053.
31. Evjen, H. M. Phys Rev 1932, 39, 675.
32. Anderson, A. B. Chem Phys Lett 1980, 72, 514.
33. Grimes, R. W.; Onwood, D. J Chem Soc Faraday Trans 1990, 86, 233.
34. Xu, X.; Nakatsuji, N.; Ehara, M.; Lu, X.; Wang, N. Q.; Zhang, Q. E. Chem Phys Lett 1998, 292, 282.
35. Xu, X.; Lu, X.; Wang, N. Q.; Zhang, Q. E. Chem Phys Lett 1995, 235, 541.
36. Neyman, K. M.; Rosch, N. J Mol Struct 1993, 293, 303.
37. Pelmenschikov, A. G.; Morosi, G.; Gamba, A. J Phys Chem 1995, 99, 15018.
38. Neyman, K. M.; Rosch, N. Surf Sci 1993, 297, 223.
39. Neyman, K. M.; Ruzankin, S. P.; Rosch, N. Chem Phys Lett 1995, 246, 546.
40. Neyman, K. M.; Rosch, N. Chem Phys 1992, 168, 267.
41. Xu, X.; Nakatsuji, H.; Lu, X.; Ehara, M.; Cai, Y.; Wang, N. Q.; Zhang, Q. E. Theor Chem Ace 1999, 102, 170.
42. Xu, Y.; Li, J.; Zhang, Y.; Chen, W. Surf Sci 2003, 525, 13.
43. Li, J.; Xu, Y.; Zhang, Y. Solid State Commun 2003, 126, 107.
44. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T. K.; Kudin, N.; Burant, J.; Millam, M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian Inc.: Wallingford, CT, 2004.
45. Becke, A. D. J Chem Phys 1993, 98, 5648.
46. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
47. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry, Vol. 3; Schaefer, H. F., Ed.; Plenum; New York, 1976.
48. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 270.
49. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J Chem Phys 1982, 77, 3654.
50. Simons, S.; Jorgensen, P.; Taylor, H.; Ozment, J. J Phys Chem 1983, 87, 2745.
51. Cerjan, C. J.; Miller, W. H. J Chem Phys 1981, 75, 2800.
52. Bannerjee, A.; Adams, N.; Simons, J.; Shepard, R. J Phys Chem 1985, 89, 52.
53. Towler, M. D.; Allan, N. L.; Harrison, N. M.; Saunders, V. R.; Mackrodt, W. C.; Apra, E. Phys Rev B 1994, 50, 5041.
54. Lu, X.; Xu, X.; Wang, N.; Zhang, Q.; Ehara, M.; Nakatsuji, H. Chem Phys Lett 1998, 291, 445.
55. Wyckoff, R. W. G. Crystal Structures; Wiley: New York, 1963.
56. Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48; Springer-Verlag: Heidelberg, 1988.
57. Saunders, V.; Dovesi, R.; Roetti, C.; Causà, M.; Harrison, N.; Orlando, R.; Zicovich-Wilson, C. CRYSTAL98, User Manual; Università di Torino and SERC Daresbury Laboratory, 1999.
58. Bredow, T.; Gerson, A. Phys Rev B 2000, 61, 5194.
59. Uchida, N.; Saito, S. J Acoust Soc Am 1972, 51, 1602.
60. Staemmler, V. Top Organomet Chem 2005, 12, 219.
61. Kittel, C. Intoduction to Solid State Physics, 7th ed.; Wiley: New York, 1996.
62. Berrondo, M.; Rivas-Silva, J. F. Int J Quant Chem 1996, 57, 1115.
63. Powell, R. J.; Spicer, W. E. Phys Rev B 1970, 2, 2182.
64. Hufner, S. Photoelectron spectroscopy, 2nd ed., Vol. 82: Spinger Series in Solid-State-Sciences; Springer: Berlin, 1996; p. 186.
65. Duda, L.-C.; Schmitt, T.; Magnuson, M.; Forsberg, J.; Olsson, A.; Nordgren, J.; Okada, K.; Kotani, A. Phys Rev Lett 2006, 96, 067402.
66. Li, J.-L.; Rignanese, G.-M.; Louie, S. G. Phys Rev B 2005, 71, 193102.
67. Hufner, S.; Werthein, G. K. Phys Rev B 1973, 8, 4857.
68. de Moreira, P. R.; Illas, F.; Martin, R. L. Phys Rev B 2002, 65, 155102.
69. Feng, X.-B.; Harrison, N. M. Phys Rev B 2004, 69, 035114.