Sn_mO_n(m=1～3,n=1～2m)系列团簇的结构和电子性质  

Structural and electronic properties of a series of Sn_mO_n(m=1～3,n=1～2m) clusters

作　　者：智丽丽[1,2] 李艳青[2,3] 杨莲红[2] 

机构地区：[1]伊犁师范学院新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]新疆昌吉学院物理系,新疆昌吉831100 [3]山东大学晶体材料国家重点实验室,山东济南250100

出　　处：《分子科学学报》2014年第1期69-74,共6页Journal of Molecular Science

基　　金：新疆凝聚态相变与微结构实验室开放课题基金资助项目(XJDX0912-2010-05;XJDX0912-2010-07);昌吉学院院级课题资助项目(2011YJYB002;11jyyb014);新疆维吾尔自治区高校科研计划资肋项目(XJEDU2013542)

摘　　要：基于密度泛函理论（DFT）中的广义梯度近似（GGA）系统地研究了SnmOn（m=1-3，n=1～2m）团簇的几何结构和电子性质．当m=n时，团簇的基态结构为Sn和O原子彼此相邻的环形结构，当n〉m时，团簇易于形成链状结构．研究发现：氧化锡团簇的物理和化学特性类似于氧化硅，主要表现为非金属性．对分裂途径、分裂能和能隙（HOMO—LUMOGap）进行了研究，结果表明类氧化锡（SnmOm）、Sn2O3和Sn3O4团簇具有很好的稳定性，可以作为构建团簇聚合物材料的基本单元．而且，氧化锡团簇的稳定性主要与其组成成分和结构有关，与团簇大小无关．The geometrical and electronic properties of the SnmOn （m= 1-,n= 1- 2m） clusters have been systematically studied employing the density functional theory with a generalized gradient ap- proximation. When rn：n, the ground states of all these clusters present ring structures composed with alternate Sn and O atoms. When n〉m, these clusters are prone to form chainlike structure. The physical and chemical properties of tin oxides are analogous to the silica, mainly presenting the non- metallic property. The most favorable fragmentation channels, dissociation energies, and the HOMO- LUMO gap indicate that tin-monoxide-like clusters （SnmOm）, Sn2O3 and Sn3O4 are all remarkably sta- ble. These can be adopted as the basic unit of the building block of the cluster-assembled materials. In addition, the primary role in the grain stability arises from the interplay of the clusters composition and shape, rather than from its size.

关 键 词：密度泛函理论 SnmOn团簇 几何结构 电子性质 

分 类 号：O643[理学—物理化学]