Density-functional study of Pt 13 and Pt 55 cuboctahedral clusters

摘要: Abstract The results of an accurate density-functional study the structure and energetics Pt 13 55 cuboctahedral clusters are presented. calculations utilize Becke functional [A.D. Becke, Phys. Rev. A 38 (1988) 3098] for exchange Perdew–Wang [J.P. Perdew, Y. Wang, B 33 (1986) 12; J.P. J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, 46 (1992) 6671] correlation, but comparison is made also with Hartree–Fock approximation a “hybrid” method, which employs mixture density functionals. peculiar structural rearrangement found , even imposing symmetry, shows tendency system toward “spherical” configurations. Comparison previous atom–atom potential extended Huckel findings validity theory describing wave function these nearly metallic systems. In contrast, failure on systems confirmed, whereas some doubts arise about hybrid method electronic (if not energetics) platinum clusters.