Structures, frequencies, and energy properties of small neutral, cationic, and anionic niobium clusters

Journal of Physical Chemistry C

Volumn 115, Issue 24, 2011, Pages 11891-11897

  Calaminici, Patrizia ^a   Mejia Olvera, Roberto ^a  

^a DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; CHARGED SYSTEMS; ENERGY PROPERTY; EXCHANGE-CORRELATION FUNCTIONALS; GAUSSIAN-TYPE ORBITALS; GRADIENT-CORRECTED; GROUND-STATE STRUCTURES; HARMONIC FREQUENCY; HEXAMERS; LINEAR COMBINATIONS; LOWEST ENERGY STRUCTURE; MODEL CORE POTENTIALS; NIOBIUM CLUSTER; PENTAMERS; STRUCTURAL PARAMETER; VIBRATIONAL ANALYSIS;

IONIZATION POTENTIAL; ISOMERS; NIOBIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79959262036     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1116799     Document Type: Article

References (56)

1. Weltner, W.; Van Zee, R. J. J. Ann. Rev. Phys. Chem. 1984, 35, 291
2. Morse, M. D. Chem. Rev. 1986, 86, 1049
3. Moskovits, M. In Metal Clusters; Wiley: New York, 1986.
4. Duncan, M. A. In Advances in Metal and Semiconductor Clusters; JAI Press: Greenwich, CT, 1993.
5. Salahub, D. R. Adv. Chem. Phys. 1987, 69, 447
6. Chrétien, S.; Salahub, D. R. Phys. Rev. B 2002, 66, 155425
7. Alonso, J. A. Chem. Rev. 2000, 100, 637
8. Bonacic-Koutecky, V.; Cespiva, L.; Fantucci, P.; Koutecky, J. J. Chem. Phys. 1993, 98, 7981
9. Jug, K.; Zimmermann, B.; Calaminici, P.; Köster, A. M. J. Chem. Phys. 2002, 116, 4497
10. Calaminici, P.; Köster, A. M.; Russo, N.; Roy, P. N.; Carrington, T., Jr.; Salahub, D. R. J. Chem. Phys. 2001, 114, 4036
11. Jellinek, J.; Garzon, I. L. Z. Phys. D 1991, 20, 239
12. Lombardi, J. R.; Davis, B. Chem. Rev. 2002, 102, 2431
13. Jackson, K. A. Phys. Rev. B 1993, 47, 9715
14. Yang, M.; Jackson, K. A.; Koehler, C.; Frauenheim, T.; Jellinek, J. J. Chem. Phys. 2006, 124, 024308
15. Bobadova-Parvanova, P.; Jackson, K. A.; Srinivas, S.; Horoi, M.; Koehler, C.; Seifert, G. J. Chem. Phys. 2002, 116, 3576
16. Gutsev, G. L.; Bauschlicher, C. W., Jr. J. Phys. Chem. A 2003, 107, 7013
17. Green, S. M. E.; Alex, S.; Fleischer, N. L.; Millam, E. L.; Marcy, T. P.; Leopold, D. G. J. Chem. Phys. 2001, 114, 2653
18. Jaque, P.; Toro-Labbé, A. J. Phys. Chem. B 2004, 108, 2568
19. Lopez-Arvizu, G.; Calaminici, P. J. Chem. Phys. 2007, 126, 194102
20. Calaminici, P. J. Chem. Phys. 2008, 128, 164317
21. Desmarais, N.; Jamorski, C.; Reuse, F. A.; Khanna, S. N. Chem. Phys. Lett. 1998, 294, 480
22. James, A. M.; Kowalczyk, P.; Fournier, R.; Simard, B. J. Chem. Phys. 1993, 99, 8504
23. Hales, D. A.; Lian, L.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Process. 1990, 102, 269
24. Loh, S. K.; Lian, L.; Armentrout, P. B. J. Am. Chem. Soc. 1989, 111, 3167
25. Feigerle, C. S.; Corderman, R. R.; Bobashev, S. V.; Lineberger, W. C. J. Chem. Phys. 1981, 74, 1580
26. Knickelbein, M. B.; Yang, S.; Riley, S. J. J. Chem. Phys. 1990, 93, 94
27. Fielicke, A.; Ratsch, C.; von Helden, G.; Meijer, G. J. Chem. Phys. 2007, 127, 234306
28. Goodwin, L.; Salahub, D. R. Phys. Rev. A 1993, 47, R77
29. Kumar, V.; Kawazoe, Y. Phys. Rev. B 2002, 65, 125403
30. Grönbeck, H.; Rosen, A.; Andreoni, W. Phys. Rev. A 1998, 58, 4630
31. Balasubramanian, K.; Zhu, X. L. J. Chem. Phys. 2001, 37, 10375
32. Fowler, J. E.; Garcia, A.; Ugalde, J. M. Phys. Rev. A 1998, 60, 3058
33. Majumdar, D.; Balasubramanian, K. J. Chem. Phys. 2004, 121, 4014
34. Nhat, P. V.; Ngan, V. T.; Nguyen, M. T. J. Phys. Chem. C 2010, 114, 13210
35. Köster, A. M.; Calaminici, P.; Casida, M. E.; Dominguez, V. D.; Flores-Moreno, R.; Geudtner, G.; Goursot, A.; Heine, T.; Ipatov, A.; Janetzko, F.; Del Campo, J. M.; Reveles, J. U.; Vela, A.; Zuñiga, B.; Salahub, D. R. deMon2k; The deMon developers, 2008.
36. Köster, A. M.; Flores-Moreno, R.; Reveles, J. U. J. Chem. Phys. 2004, 121, 681
37. Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 4993
38. Mintmire, W.; Dunlap, B. I. Phys. Rev. A 1982, 25, 88
39. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800
40. Phys. Rev. B 1989, 40, 3399. (Erratum)
41. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
42. Phys. Rev. B 1986, 34, 7406. (Erratum)
43. Calaminici, P.; Janetzko, F.; Köster, A. M.; Mejia-Olvera, R.; Zuñiga-Gutierrez, B. J. Chem. Phys. 2007, 126, 044108
44. Köster, A. M.; Calaminici, P.; Gómez, Z.; Reveles, J. U. In Reviews of Modern Quantum Chemistry, A Celebration of the Contribution of Robert G. Parr; Sen, K., Ed.; World Scientific: Singapore, 2002.
45. Calaminici, P.; Flores-Moreno, R.; Köster, A. M. Comp. Lett. (COLE) 2005, 1, 164
46. Reveles, J. U.; Köster, A. M. J. Comput. Chem. 2004, 25, 1109
47. Moore, C. E. Atomic Energy Levels; Natl. Bur. Stand Circular No. 467, Washington, D.C. 1971; Vol. 2.
48. Corderman, R. R.; Engelking, P. C.; Lineberger, W. C. J. Chem. Phys. 1979, 70, 4474
49. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048
50. Zhang, Y.; Yang, W. J. Chem. Phys. 1998, 109, 2604
51. Moskovits, M.; Limm, W. Ultramicroscopy 1986, 83, 20
52. Knickelbein, M. B.; Yang, S. J. Chem. Phys. 1990, 93, 5760
53. Sansonetti, J. E.; Martin, W. C. J. Phys. Chem. Ref. Data 2005, 34, 1559
54. Chase, J. M. W.; Davies, C. A.; Downey, J. J. R.; Frurip, D. J.; McDonald, R. A.; Syvrud, A. N. J. Phys. Chem. Ref. Data Suppl. 1985, 14, 1
55. Whetten, R. L.; Zakin, M. R.; Cox, D. M.; Trevor, D. J. J. Chem. Phys. 1986, 85, 1697
56. Kietzmann, H.; Morenzin, T.; Bechthold, P. S.; Gäntefor, G.; Eberhardt, W.; Yang, S.; Hackett, P. A.; Fournier, R.; Pang, T. Chem. Phys. Rev. Lett. 1996, 77, 4528