引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1176次   下载 1121 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Calculations for the Models of Phosphorus Clusters P10
Chen Mingdan,Luo Haibin,Li Jitao,Qiu Zhijin,Huang Rongbin,Zheng Lansun,Qu Zetang
State Key Laboratory for Physics Chemistry of Solid Surface,Department of Chemistry,Xiamen University,Xiamen 361005
Abstract:
Twenty-six P10 models were acquired with molecular graphics and then carried out the optimizations with molecular mechanics,PM3 semi-empirical and ab intio calculations.The phosphourus atoms could be in one-fold,two-fold,three-fold and four-fold in these models.Most of models are designed by adding one or two atoms in the P8 and P9 clusters.Fifteen models having local minimum on the potential-energy surface are showed.Eleven models(the saddle point or the transitive state)having negative eigenvalue also be displayed.From comparing the total energies of the different models,the structures derived from the tetrahedral P4 by connecting P2 with four single bonds are favor in the total energy.Many models can be derived from cuneane P8 by adding two two-fold atoms,one of them is quite stable also.The tetrahedral P4 and the cuneane P8 Play the important roles in the compositions of the large phosphorus clusters.A special structure containing two one-fold atoms,two triple bond (1.95 ),was obtained after geometry optimization.The total energies of negative eigenvalue are normally higher than the local minimum.
Key words:  Phosphorus clusters,Isomers,P10,Molecular mechanics,ab initio
FundProject:国家自然科学基金重大课题和国家自然科学基金资助项目(29573117)
原子团簇P10模型的理论计算
陈明旦1, 罗海彬1, 李基涛1, 邱志金1, 黄荣彬1, 郑兰荪1, 区泽棠2
1.固体表面物理化学国家重点实验室,厦门大学化学系厦门 361005;2.香港浸会大学化学系九龙
摘要:
用分子图形学方法设计出26种P10模型,并对其进行了分子力学、PM3半经验量子化学和Hartree-Fock从头算优化。在P10原子团簇模型设计中,磷原子采用一、二、三或四配位。大部分P10的模型是在P9+和P8的模型上分别增加1、2个原子生成的。这些模型包括15种在势能面上局域极小点和11种鞍点(或过渡态)。从模型优化后的能量比较可知,2个四面体P4与1个P2通过4个单键连接的桥式结构最稳定。从最稳定楔状P8可以派生多种构型,其中有一种的能量也相当低。由正四面体P4和楔状P8派生出的结构具有能量优势,它
关键词:  磷原子团簇;同分异构体;P10  分子力学;从头计算
DOI:10.1088/1674-0068/13/3/281-286
分类号: