Density-functional calculations of MnC(M = Fe, Co, Ni, Cu, n = 1-6) clusters

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 22-27

  Zhang, Z X ^a   Cao, B B ^a   Duan, H M ^a  

^a XINJIANG UNIVERSITY   (China)

Author keywords

Cluster; Density functional theory; Ground state

Indexed keywords

EID: 47549105100     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.015     Document Type: Article

References (42)

1. Castleman Jr. A.W., and Jena P. PNAS 103 (2006) 10554
2. Guo B.C., Kerns K.P., and Castleman Jr. A.W. Science 255 (1992) 1411
3. Guo B.C., Wei S., Purnell J., Buzza S., and Castleman Jr. A.W. Science 256 (1992) 515
4. Harutyunyan A.R., Pradhan B.K., Kim U.J., Chen G., and Eklund P.C. Nano Lett. 2 (2002) 525
5. Lee Y.H., Kim S.G., and Tománek D. Phys. Rev. Lett. 78 (1997) 2393
6. Baker R.T.K. Carbon 27 (1989) 315
7. Balfour W.J., Cao J., Prasad C.V.V., and Qian C.X.W. J. Chem. Phys. 103 (1995) 4046
8. Li X., and Wang L.S. J. Chem. Phys. 111 (1999) 8389
9. Arbuznikov A.V., Hendrickx M., and Vanquickenborne L.G. Chem. Phys. Lett. 310 (1999) 515
10. Arbuznikov A.V., and Hendrickx M. Chem. Phys. Lett. 320 (2000) 575
11. Gutsev G.L., and Bauschlicher Jr. C.W. Chem. Phys. 291 (2003) 27
12. Noya E.G., Longo R.C., and Gallego L.J. J. Chem. Phys. 119 (2003) 11130
13. Longo R.C., and Gallego L.J. J. Chem. Phys. 118 (2003) 10349
14. Rey C., Alemany M.M.G., Diéguez O., and Gallego L.J. Phys. Rev. B 62 (2000) 12640
15. S. Baroni et al. Available from: .
16. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
17. Schlegel H.B. J. Comput. Chem. 3 (1982) 214
18. Gutsev G.L., and Bauschlicher Jr. C.W. J. Phys. Chem. A 107 (2003) 7013
19. Datta S., Kabir M., Ganguly S., Sanyal B., Saha-Dasgupta T., and Mookerjee A. Phys. Rev. B 76 (2007) 014429
20. Deshpande M., Kanhere D.G., and Pandey R. Phys. Rev. A 71 (2005) 063202
21. Li S., Alemany M.M.G., and Chelikowsky J.R. J. Chem. Phys. 125 (2006) 034311
22. Vega A., Dorantes-Dávila J., Balbás L.C., and Pastor G.M. Phys. Rev. B 47 (1993) 4742
23. Fan J., Lou L., and Wang L.S. J. Chem. Phys. 102 (1995) 2701
24. Ballone P., and Jones R.O. Chem. Phys. Lett. 233 (1995) 632
25. Diéguez O., Alemany M.M.G., Rey C., Ordejón P., and Gallego L.J. Phys. Rev. B 63 (2001) 205407
26. Castro M., and Salahub D.R. Phys. Rev. B 49 (1994) 11842
27. Izquierdo J., Vega A., Balbás L.C., Sánchez-Portal D., Junquera J., Artacho E., Soler J.M., and Ordejón P. Phys. Rev. B 61 (2000) 13639
28. Castro M., Jamorski C., and Salahub D.R. Chem. Phys. Lett. 271 (1997) 133
29. Ding F., Larsson P., Larsson J.A., Ahuja R., Duan H., Rosén A., and Bolton K. Nano Lett. 8 (2008) 463
30. Gutsev G.L., and Bauschlicher Jr. C.W. J. Phys. Chem. A 107 (2003) 4755
31. Purdum H., Montano P.A., Shenoy G.K., and Morrison T. Phys. Rev. B 25 (1982) 4412
32. Pinegar J.C., Langenberg J.D., Arrington C.A., Spain E.M., and Morse M.D. J. Chem. Phys. 102 (1995) 666
33. Ram R.S., Jarman C.N., and Bernath P.F. J. Mol. Spectrosc. 156 (1992) 468
34. Loh S.K., Lian L., Hales D.A., and Armentrout P.B. J. Phys. Chem. 92 (1988) 4009
35. Kant A., and Strauss B. J. Chem. Phys. 41 (1964) 3806
36. Morse M.D. Chem. Rev. 86 (1986) 1049
37. Tzeli D., and Mavridis A. J. Phys. Chem. A 110 (2006) 8952
38. Tzeli D., and Mavridis A. J. Chem. Phys. 126 (2007) 194304
39. Brugh D.J., and Morse M.D. J. Chem. Phys. 107 (1997) 9772
40. Brewster M.A., and Ziurys L.M. Astrophys. J. 559 (2001) L163
41. Brugh D.J., and Morse M.D. J. Chem. Phys. 117 (2002) 10703
42. Nash B.K., Rao B.K., and Jena P. J. Chem. Phys. 105 (1996) 11020