• 中文
    • English
  • English 
    • 中文
    • English
  • Login
View Item 
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)

Thumbnail
Full Text
A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8).htm (413bytes)
Date
2005-02
Author
M.D. Chen
X.B. Li
L. Dang
H. Liang
Q.E. Zhang
张乾二
C.T. Au
Collections
  • 化学化工-已发表论文 [14235]
Show full item record
Abstract
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.
Citation
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,718(1-3):133-140
URI
http://dx.doi.org/doi:10.1016/j.theochem.2005.01.002
https://dspace.xmu.edu.cn/handle/2288/11221

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies
 

 

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

LoginRegister

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies