DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n = 1-9, x = 0, ±1)

Chemical Physics Letters

Volumn 568-569, Issue , 2013, Pages 42-48

  Kiohara, Valéria O ^a   Carvalho, Edson F V ^b   Paschoal, Carlos W A ^b   Machado, Francisco B C ^a   Roberto Neto, Orlando ^c  

^a INSTITUTO TECNOLÓGICO DE AERONÁUTICA   (Brazil)

^b FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

^c Instituto de Estudos Avancados   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM CLUSTERS; AVERAGE ERRORS; CCSD; DENSITY FUNCTIONAL THEORIES (DFT); EXPERIMENTAL DATUM;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRIC CIRCUIT BREAKERS; ELECTRONIC PROPERTIES; IONIZATION POTENTIAL;

ALUMINUM;

EID: 84876407957     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.03.005     Document Type: Article

References (50)

1. E. Kaxiras Atomic and Electronic Structure of Solids 4nd Ed. 2003 Cambridge University Press Cambridge
2. J.G.O. Ojwang, R. van Santen, G.J. Kramer, A.C.T. van Duin, and W.A. Goddard III J. Chem. Phys. 129 2008 244506
3. D.M. Cox, D.J. Trevor, R.L. Whetten, E.A. Rohlfing, and A. Kaldor J. Chem. Phys. 84 1986 4651
4. M.F. Jarrold, J.E. Bower, and J.S. Kraus J. Chem. Phys. 86 1987 3876
5. L. Hanley, S.A. Ruatta, and S.L. Anderson J. Chem. Phys. 87 1987 260
6. Z. Fu, G.W. Lemire, Y.M. Hamrick, S. Taylor, J.-C. Shui, and M.D. Morse J. Chem. Phys. 88 1988 3524
7. W.A. Saunders, P. Fayet, and L. Wöste Phys. Rev. A 39 1989 4400
8. U. Ray, M.F. Jarrold, J.E. Bower, and J.S. Kraus Chem. Phys. Lett. 159 1989 221
9. U. Ray, M.F. Jarrold, J.E. Bower, and J.S. Kraus J. Chem. Phys. 91 1989 2912
10. Z. Fu, G.W. Lemire, G.A. Bishea, and M.D. Morse J. Chem. Phys. 93 1990 8420
11. X. Li, H. Wu, X.-B. Wang, and L.-S. Wang Phys. Rev. Lett. 81 1998 1909
12. P.W. Villalta, and D.G. Leopold J. Chem. Phys. 130 2009 24303
13. M.Y. Chou, and M.L. Cohen Phys. Lett. A 113 1986 420
14. R.O. Jones J. Chem. Phys. 99 1993 1194
15. A. Martíne, and A. Vela Phys. Rev. B 49 1994 464
16. B.K. Rao, and P. Jena J. Chem. Phys. 111 1999 1890
17. R. Ahlrichs, and S.D. Elliot Phys. Chem. Chem. Phys. 1 1999 13
18. E. Schultz, G. Staszewska, and D.G. Truhlar J. Phys. Chem. B 108 2004 4850
19. J. Sun, W.C. Lu, H. Wang, Z.-S. Li, and C.-C. Sun J. Phys. Chem. A 110 2006 2729
20. Y.L. Zhao, and R.J. Zhang J. Phys. Chem. 111 2007 7189
21. R. Fournier J. Chem. Theory Comput. 3 2007 921
22. A. Aguado, and J.M. López J. Chem. Phys. 130 2009 64704
23. S.R. Miller, N.E. Schultz, D.G. Truhlar, and D.G. Leopold J. Chem. Phys. 130 2009 24304
24. N. Drebov, and R. Ahlrichs J. Chem. Phys. 132 2010 1647031
25. C.W. Bauschlicher Jr., H. Partridge, and S.L. Langhoff J. Chem. Phys. 86 1987 7007
26. L.G.M. Pettersson, and C.W. Bauschlicher Jr. J. Chem. Phys. 87 1987 2205
27. C.-G. Zhan, F. Zheng, and D.A. Dixon J. Am. Chem. Soc. 124 2002 14795
28. T. Sommerfeld J. Chem. Phys. 132 2010 124305
29. Q.A. Smith, and M.S. Gordon J. Phys. Chem. A 115 2012 899
30. J. Czenek, and O. Živný Chem. Phys. Lett. 512 2011 40
31. A.W. Jasper, N.E. Schultz, and D.G. Truhlar J. Physi. Chem. B 109 2005 3915
32. N.E. Schultz, and D.G. Truhlar J. Chem. Theory Comput. 1 2005 41
33. F.-C. Chuang, C.Z. Wang, and K.H. Ho Phys. Rev. B 73 2006 125431
34. Z.H. Li, A.W. Jasper, and D.G. Truhlar J. Am. Chem. Soc. 129 2007 14899
35. N.E. Schultz, A.W. Jasper, D. Bhatt, J.I. Siepmann, and D.G. Truhlar R.B. Ross, S. Mohanty, Multiscale Simulation Methods for Nanomaterials 2008 Wiley Hoboken 169 188
36. M. Ernzerhof, and G. Scuseria J. Chem. Phys. 110 1999 5029
37. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
38. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Phys. 123 2005 161103
39. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theory Comput. 2 2006 364
40. Y. Zhao, and D.G. Truhlar Theor. Chem. Acc. 120 2008 215
41. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
42. Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H.B. Schlegel, et al. Gaussian, Inc., Wallingford CT, 2004 (full citation given in Supporting information).
43. I.B. Bersuker Chem. Rev. 101 2001 1067
44. E.R. Davidson, and W.T. Borden J. Phys. Chem. 87 1983 4783
45. T.J. Lee, and P.R. Taylor Int. J. Quantum Chem. Symp. 23 1989 199
46. J.C. Rienstra-Kiracofe, W.D. Allen, and H.F. Schaefer III J. Phys. Chem. A 104 2000 9823
47. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A.K. Wilson Chem. Phys. Lett. 286 1998 243
48. P.L. Fast, M.L. Sanchez, and D.G. Truhlar Chem. Phys. Lett. 306 1999 407
49. B.J. Lynch, Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 107 2003 1384
50. K.E. Schriver, J.L. Persson, E.C. Honea, and R.L. Whetten Phys. Rev. Lett. 64 1990 2539