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Density Functional Theory Study on the Stable Structures of Aluminum Cluster:Al5,Al5- and Al5+
Chi Xianxing,Tian Shanxi,Zhuang Youyie,Xu Kezun
Author NameAffiliationE-mail
Chi Xianxing Department of Physics and Electronic Information Science, Wenzhou Normal CollegeWenzhou 325003 chixx@mail.wzptt.zj.c 
Tian Shanxi Open Laboratory of Bond-Selective Chemistry, Laboratory of Atomic and Molecular Physics, University of Science and Technology of China, Hefei 230027  
Zhuang Youyie Department of Physics and Electronic Information Science, Wenzhou Normal CollegeWenzhou 325003  
Xu Kezun Open Laboratory of Bond-Selective Chemistry, Laboratory of Atomic and Molecular Physics, University of Science and Technology of China, Hefei 230027  
Abstract:
Four methods (B3LYP, B3PW91,PW91PW 91,SVWN) of density functional theory with the polarized split-valence basis sets 6-311+G(3d,f) have been performed to further investigate the stable structures and the spin multiplicities for Al5,Al5-,and Al5+ clusters. For each of Al5,Al5-,and Al5+ clusters five possible structures with different spin multiplicities have been investigated respectively. Some new characteristics concerning their stable structures and spin multiplicities have been found. The stable structures obtained by four DFT methods consistently are; planar C2v-p structure with doublet state(ground state) and three-dimensional C2v-3d structure with quartet state for neutral Al5; planar C2v-p structure with single state for anionic Al5- (in the sense of vibrational averaging); three-dimensional C2v-3d structure with singlet state (ground state) and planar C2v-p structure with triplet state for cational Al5+. The adiabatic can dvertical election detachment energies ( ADE,V DE) of anionic Al5, the adiabatic and vertical ionization potentials ( AIP, VIP) of neutral Al, have been computed using the four DFT methods respectively. The comparison between presently calculated results and available experimental data as well as the previous theoretical computations has been made. The present results are in good agreement with experimental data. The comparison among calculated results obtained by the four DFT methods are also made. For general local minima or saddle points on a potential energy surface conclusions obtained by the four DFT methods arc consisted at basically, but for complicated local minima or saddle points conclusions obtained by the four DFT methods are sometimes different. It needs to further study to determine which method is relatively reliable
Key words:  Aluminum cluster, Density functional theory, Electron detachment energy, Ionization potential
FundProject:国家自然科学基金(10134010),浙江省自然科学基金(100036)资助项目
铝原子团簇Al5、Al5-和Al5+稳定结构的密度泛函理论研究
池贤兴*,田善喜,庄友谊,徐克尊
摘要:
采用密度泛函理论的四种方法:杂化密度泛函B3LYP与B3PW91、Perdew-Wang91交换与相关泛函WP91PW91、局域自旋密度近似SVWN,研究了A15、Al5-和Al5+团簇的多种可能结构,找到了它们稳定的结构与自旋态,与已有的理论结果作了比较,并计算了Al5-的绝热与垂直电子离解能、Al5的绝热与垂直电离势,同有关的实验数据比较,符合较好.同时对四种密度泛函方法的计算结果作了一些比较与讨论.
关键词:  铝原子团簇  密度泛函理论  电子离解能  电离势
DOI:10.1088/1674-0068/15/4/269-274
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