DFT理论研究Fe_n、Fe_n^-和Fe_n^+(n=2～4)团簇结构和性质  

Structures and Character of Fe_n,Fe_n^-,and Fe_n^+ Clusters(n=2～4):A Density Functional Theory Study

作　　者：丁艳丽[1] 

机构地区：[1]沈阳化工大学数理系,辽宁沈阳110142

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2013年第5期560-564,570,共6页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：辽宁省教育厅一般项目(L2013165)

摘　　要：采用密度泛函理论中的BPW91方法,对Fen、Fen-和Fen+(n=2～4)团簇进行构型优化和能量计算.在充分考虑自旋多重度的前提下,对每一尺寸的团簇均得到了多个平衡结构,根据能量高低确定了团簇的基态结构,并对Fen团簇及其离子团簇的结合能、电离能、电子亲和势、热能、焓和自由能等进行了研究.结果表明,体系电荷分布对团簇结构有较大影响,同一团簇,其阳离子团簇构型形变较阴离子团簇大,Fe2(9)团簇、Fe3(9)团簇和Fe4(13)团簇是稳定存在的团簇.The geometric structures and energies of the Fen, Fen- , and Fe＋ （n = 2 - 4） clusters were calculated using the BPW91 method of the Density Functional Theory. According to the minimum energy principle, multiple equilibrium configurations were optimized for each specific cluster at the different spin multiplicities. The binding-energies, ionization potentials, electronic affinities, thermal energies, enthalpies and free energies of Fe. and Fe. ion clusters were systematically investigated. Theoretical study indicates that the charge distribution of the title system has great influence on the equilibrium configurations of the Fen ,Fen- ,and Fe.＋ （n=2-4） clusters. For title clusters,the change of the configuration of cationic clusters is more than those of the anion clusters. Fe2 （9）,Fea （9） and Fe4 （13） clusters are found to be stable.

关 键 词：Fen团簇 密度泛函理论(DFT) 结构 性质 

分 类 号：O641.12[理学—物理化学]