科研之友
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摘要
The molecular structures, stabilities, and electronic properties of the bare and complex (with group IA/IIA metals) Os-3(2+/0/2-) clusters have been investigated systematically using the density-functional theory (DFT) B3LYP method. It is found that the non-linear structures in their heptet states are energetically favored for these bare and complex osmium trimers, i.e. ((7)A', C-s), ((7)A(2), C-2v) and ((7)A '' Cs) for bare Os-3(2+/0/2-) respectively, and as ((7)A', Cs) and (B-7(1), B-7(2), C-2v) for isoelectronic (as compared to Os-3(2-)) pyramidal Os3M-/0 and bipyramidal Os3M20/2+ (M = Li, Na, K and Be, Mg, Ca) complexes. The detailed molecular orbital (MO) were analyzed. The ground-states of bare Os-3(2+/0/2-) clusters were observed to possess the multiple (partial sigma- and partial delta-) aromaticity. The Os-3(2-) motif structure was perfectly preserved in these pyramidal and bipyramidal all-metal complexes, which also possess corresponding d-orbital aromatic character.
