QQ客服 官方微博 反馈留言

	A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)
	M.D. Chen ; X.B. Li ; L. Dang ; H. Liang ; Q.E. Zhang ; Zhang QE(张乾二) ; C.T. Au
	2005-02
关键词	phosphorus-doped carbon clusters CnP3+ binary cluster cations density function study
英文摘要	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.
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.theochem.2005.01.002]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	M.D. Chen,X.B. Li,L. Dang,et al. A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)[J],2005.
APA	M.D. Chen.,X.B. Li.,L. Dang.,H. Liang.,Q.E. Zhang.,...&C.T. Au.(2005).A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)..
MLA	M.D. Chen,et al."A density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)".(2005).

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。