Properties of Small- to Medium-Sized Mercury Clusters from a Combined ab initio, Density-Functional, and Simulated-Annealing Study

Physical Review Letters

Volumn 89, Issue 10, 2002, Pages

  Moyano, Gloria Esperanza ^a   Wesendrup, Ralf ^a   Söhnel, Tilo ^a   Schwerdtfeger, Peter ^a  

^a UNIVERSITY OF AUCKLAND   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038310206     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.103401     Document Type: Article

References (33)

1. P. Schwerdtfeger, R. Wesendrup, G.E. Moyano, A.J. Sadlej, J. Greif, and F. Hensel, J. Chem. Phys.JCPSA610.1063/1.1402163 115, 7401 (2001).
2. K.P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1979), Vol.�VI.
3. E.J. Meijer and M. Sprik, J. Chem. Phys.JCPSA610.1063/1.472649 105, 8684 (1996).
4. X. Wu, M.C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys.JCPSA610.1063/1.1412004 115, 8748 (2001).
5. E. Engel, A. Höck, and R.M. Dreizler, Phys. Rev. A10.1103/PhysRevA.61.032502 61, 032502 (2000).
6. P.P. Singh, Phys. Rev. Lett.10.1103/PhysRevLett.72.2446 72, 2446 (1994).
7. P.P. Singh, Phys. Rev. B10.1103/PhysRevB.49.4954 49, 4954 (1994).
8. S.C. Keeton and T.L. Louks, Phys. Rev.10.1103/PhysRev.152.548 152, 548 (1966).
9. L.F. Mattheiss and W.W. Warren, Jr., Phys. Rev. B 16, 624 (1977).
10. S. Deng, A. Simon, and J. Köhler, Angew. Chem., Int. Ed. Engl. 37, 640 (1998).
11. V.R. Saunders et al, program CRYSTAL98, University of Torino, Torino, 1998.
12. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett.10.1103/PhysRevLett.77.3865 77, 3865 (1996).
13. R.L. Johnston, Philos. Trans. R. Soc. London A 356, 211 (1998).
14. H. Haberland, B. von Issendorff, Ji Yufeng, T. Kolar, and G. Thanner, Z. Phys. DZDACE2 26, 8 (1993).
15. K. Rademann, Z. Phys. DZDACE2 19, 161 (1991).
16. G.M. Pastor, P. Stampfli, and K.H. Bennemann, Phys. Scr. 38, 623 (1988).
17. R. Busani, M. Folkers, and O. Cheshnovsky, Phys. Rev. Lett.10.1103/PhysRevLett.81.3836 81, 3836 (1998).
18. G. Kresse and J. Hafner, Phys. Rev. B10.1103/PhysRevB.55.7539 55, 7539 (1997).
19. C.A. Parish and C.E. Dykstra, J. Chem. Phys.JCPSA610.1063/1.464637 98, 437 (1993).
20. P. Valiron and I. Mayer, Chem. Phys. Lett.10.1016/S0009-2614(97)00689-1 275, 46 (1997).
21. S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
22. H.-J. Flad, F. Schautz, Y. Wang, M. Dolg, and A. Savin, Eur. Phys. J. DEPJDF610.1007/s100530050306 6, 243 (1999).
23. P. Schwerdtfeger, program SAMBA, The University of Auckland, Auckland, 2001.
24. G. Moyano, M. Pernpointner, and P. Schwerdtfeger, program MAMBO, The University of Auckland, Auckland, 2001.
25. Recent Developments and Applications of Modern Density-Functional Theory, Theoretical and Computational Chemistry, edited by J.M. Seminario (Elsevier, Amsterdam, 1996).
26. M.J. Frisch et al, program Gaussian98, Gaussian Inc., Pittsburgh, PA, 1998.
27. B. Cabaud, A. Hoareau, and P. Melinon, J. Phys. D10.1088/0022-3727/13/10/011 13, 1831 (1980).
28. K. Rademann, B. Kaiser, U. Even, and F. Hensel, Phys. Rev. Lett.10.1103/PhysRevLett.59.2319 59, 2319 (1987).
29. P. Cotti, H.-J. Güntherodt, P. Munz, P. Oelhafen, and J. Wullschleger, Solid State Commun.SSCOA4 12, 635 (1973).
30. Y. Wang, H.-J. Flad, and M. Dolg, Int. J. Mass Spectrom.IMSPF810.1016/S1387-3806(00)00157-3 201, 197 (2000).
31. J.P.K. Doye, D.J. Wales, and R.S. Berry, J. Chem. Phys.JCPSA610.1063/1.470729 103, 4234 (1995).
32. D.J. Wales and J.P.K. Doye, J. Phys. Chem. A 101, 5111 (1997).
33. B. Hartke, H.-J. Flad, and M. Dolg, Phys. Chem. Chem. Phys. 3, 5121 (2001).