厦门大学学报（自然科学版）2001，Vol.40Issue(2)：260-266,7.
复杂材料体系的第一原理研究
First-principles Studies on Some Complex Materials
朱梓忠 1黄美纯 1张志鹏 1李开航 1庄宝煌1
作者信息
摘要
Abstract
First-principles studies on the complex materials are of great interests in both the material science and physics. We present in this paper ab initio studies on some complex material systems based on the density functional theory and first-principles pseudo-potential method. Systems studied are: 1) the formation energies of point defects of Li, Si and Mg in metal Al. The possibilities of forming substitutional point defects are shown; 2) change of ground state of W,Mo, and Nb(001) surfaces induced by external electric field. Ground state changes have been found on both the W(001) and Mo(001) surfaces, however, Nb(001) ground state is not field dependent; 3) the possibilities of forming cluster solids by assembling Al12X (X=C,Si,Ge) clusters. Our ab initio calculations show that crystal composed of FCC-Al12X clusters will be a metal rather than a semiconductor ; 4) the interaction of transition metals Pd,Pt, Ag and Au with the Al(001) surface. An "anomalous" work function behavior of Pt and Au adsorption on Al(001)surface relative to other members of transition matals has been found.关键词
复杂体系/第一原理计算/点缺陷/表面结构/吸附/集团固体分类
数理科学引用本文复制引用
朱梓忠,黄美纯,张志鹏,李开航,庄宝煌..复杂材料体系的第一原理研究[J].厦门大学学报（自然科学版）,2001,40(2):260-266,7.
