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A theoretical study for the isomers of neutral, cationic and anionic phosphorus clusters P-5, P-7, P-9

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A theoretical study for the isomers of neutral, cationic and anionic phosphorus clusters P-5, P-7, P-9.htm (413bytes)
Date
2000-07-17
Author
Chen, MD
Huang, RB
黄荣彬
Zheng, LS
郑兰荪
Zhang, QE
张乾二
Au, CT
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  • 化学化工-已发表论文 [14469]
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Abstract
The cations and anions of P-5, P-7 and P-9 exhibit intensities of significance on the mass spectra of phosphorus clusters produced in direct laser vaporization. We have acquired in the total fifty isomers of P-5, P-7, P-9 and their cations and anions by means of the B3LYP, DFT method. According to total energies, the most stable isomers have been predicted. A cationic cluster prefers to adopt structures with an atom(s) which is four-fold coordinated. The planar pentagon structure is a frequent sub-unit in the phosphorus clusters. Both tetrahedral P-4 and cuneane P-8 are common components of the clusters and can be considered as important units for the construction of large clusters. (C) 2000 Elsevier Science B.V. All rights reserved.
Citation
CHEMICAL PHYSICS LETTERS,2000,325(1-3):22-28
URI
http://dx.doi.org/10.1016/S0009-2614(00)00671-0
https://dspace.xmu.edu.cn/handle/2288/12846

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