A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)
摘要
We have designed numerolas models of CnP3+ (n = 1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n = 1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies. (c) 2005 Elsevier B.V. All rights reserved.
出处
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,718(1-3):133-140本条目访问地址(URI)
http://dx.doi.org/doi:10.1016/j.theochem.2005.01.002https://dspace.xmu.edu.cn/handle/2288/11221