THE M6S8L6 CLUSTERS - AN EXAMPLE IN CLUSTER AND CONDENSED-PHASE CHEMISTRY

被引:15
作者
ARRATIA-PEREZ, R
机构
[1] Facultad de Química, Pontificia Universidad Católica de Chile, Santiago, 22
关键词
D O I
10.1016/0009-2614(93)89158-E
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Dirac molecular orbital calculations (DSW-Xalpha) on the octahedral molecular cluster models M6S8L6 (M=Mo, W; and L=two-electron ligand sigma donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8 (PEt3) 6, W6S8 (PEt3)6, and of the solid AMo6S8 (A = Pb, Sn) superconducting ternary phases.
引用
收藏
页码:547 / 553
页数:7
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