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The prediction of isomers for phosphorus clusters P-8 and P-9(+)

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The prediction of isomers for phosphorus clusters P-8 and P-9(+).htm (413bytes)
Date
2000-03-09
Author
Chen, MD
Huang, RB
黄荣彬
Zheng, LS
郑兰荪
Au, CT
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  • 化学化工-已发表论文 [14469]
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Abstract
In the study of cationic phosphorus clusters produced in direct laser vaporization, it has been realized that P-8 and P-9(+) are entities to be considered in mass spectrum interpretation. We acquired 20 P-8 and 19 P-9(+) isomers with molecular graphics and then carried out optimizations with molecular mechanics, PM3 semi-empirical and ADF density functional calculations. In these isomers, the phosphorus atoms adopt twofold, threefold or fourfold coordination. According to the bonding energies, the cage-shape models are more stable than the planar ones, and the models with a large planar ring are the least stable. The most stable cuneane P-8 structure with 12 single bonds was adopted as the basic unit for polymerization. By adding a phosphorus atom to the bottom right side of cuneane and assuming a positive charge for optimization, we derived P-9(+) isomers and identified the one with the lowest bonding energy, We detected that the P-9(+) isomers with double bonds are less stable and the distortion of P-9(+) somers with high symmetry would result in lower bonding energies. (C) 2000 Elsevier Science B.V. All rights reserved.
Citation
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2000,499:195-201
URI
http://dx.doi.org/10.1016/S0166-1280(99)00303-6
https://dspace.xmu.edu.cn/handle/2288/13008

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