Hybrid density-functional study of [Formula Presented] clusters

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 62, Issue 4, 2000, Pages 4-

  Deng, Ke ^a   Yang, Jinlong ^a   Yuan, Lanfeng ^a   Zhu, Qingshi ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85037225089     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.62.045201     Document Type: Article

References (15)

1. J.R. Chelikowsky and J.C. Phillips, Phys. Rev. Lett. 63, 1653 (1989).
2. M.F. Jarrold, J. Phys. Chem. 99, 11 (1995).
3. U. Röthlisberger, W. Andreoni, and P. Giannozzi, J. Chem. Phys. 96, 1248 (1992).
4. J.C. Grossman and L. Mitas, Phys. Rev. Lett. 74, 1323 (1995).
5. A. Sieck, D. Porezag, T. Frauenheim, M.R. Pederson, and K. Jackson, Phys. Rev. A 56, 4890 (1997).
6. K.M. Ho, A.A. Shvartsburg, B.C. Pan, Z.Y. Lu, C.Z. Wang, J.G. Wacker, J.L. Fye, and M.F. Jarrold, Nature (London) 392, 582 (1998).
7. B. Liu, Z.Y. Lu, B.C. Pan, C.Z. Wang, and K.M. Ho, J. Chem. Phys. 109, 9401 (1998). To confirm that our results by hybrid DFT methods are comparable with the works of Liu et al., meanwhile, we perform the binding-energy (BE) calculation by Gaussian means using the same basis (Formula presented) with the LDA and GGA methods. Our data show the same energy order for the (Formula presented) three isomers, and show that the BE values shift by nearly the same value (about 0.1 eV) from their data.
8. B.C. Pan, C.Z. Wang, D.E. Turner, and K.M. Ho, Chem. Phys. Lett. 292, 75 (1998).
9. K. Fuke, K. Tsukamoto, F. Misaizu, and M. Sanekata, J. Chem. Phys. 99, 7807 (1993).
10. R. Schäfer, S. Schlecht, J. Woenckhaus, and J.A. Becker, Phys. Rev. Lett. 76, 471 (1996).
11. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgonery, K. Raghavachari, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Derfees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Revisiob C.3 (Pittsburgh: Gaussian, Inc.).
12. A.D. Becke, J. Chem. Phys. 88, 2547 (1988).
13. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
14. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
15. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling, Numerical Recipes, The Art of Scientific Computing (Cambridge University Press, New York, 1986).