Structures of P20 cluster using FP-LMTO MD method
作者： Bin Song , Pei-lin Cao
DOI: 10.1016/S0375-9601(01)00732-0
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摘要: Abstract Full-potential linear-muffin-tin-orbital molecular-dynamics calculations have been performed to investigate the structures and energies of P20 cluster. Thirteen stable for a cluster are obtained. Among we obtained, most structure is constructed by stacking P10 subunits. Its symmetry C1. Another with almost same binding energy as ground-state also The C3v where two phosphorus lone pairs point in dodecahedron. 1.12 eV lower than that fullerene cage (dodecahedron Ih symmetry), which has considered Haser et al. [J. Am. Chem. Soc. 114 (1992) 9551].
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