安庆师范学院学报：自然科学版
安慶師範學院學報：自然科學版
안경사범학원학보：자연과학판
Journal of Anqing Teachers College(Natural Science Edition)
2012年
3期
78-81
,共4页
镁团簇%第一性原理%几何结构
鎂糰簇%第一性原理%幾何結構
미단족%제일성원리%궤하결구
Mg clusters%first - principles%geometries
应用第一性原理平面波模守恒赝势方法研究了中性Mgn和一价阴离子Mgn-（n=2～11）团簇的几何结构、稳定性和电子性质。结合能计算表明,中性团簇尺寸依赖的稳定性与电子壳层闭合和几何结构＂闭合＂密切相关,对中性团簇,增加一个成键电子会使团簇的稳定性增强。
應用第一性原理平麵波模守恆贗勢方法研究瞭中性Mgn和一價陰離子Mgn-（n=2～11）糰簇的幾何結構、穩定性和電子性質。結閤能計算錶明,中性糰簇呎吋依賴的穩定性與電子殼層閉閤和幾何結構＂閉閤＂密切相關,對中性糰簇,增加一箇成鍵電子會使糰簇的穩定性增彊。
응용제일성원리평면파모수항안세방법연구료중성Mgn화일개음리자Mgn-（n=2～11）단족적궤하결구、은정성화전자성질。결합능계산표명,중성단족척촌의뢰적은정성여전자각층폐합화궤하결구＂폐합＂밀절상관,대중성단족,증가일개성건전자회사단족적은정성증강。
Geometrical structure, size dependence of stability and electronic properties of neutral and singly charged anionic clusters consisting of up to 11 atoms have been studied systematically by initial method within the norm - conserving pseudopoten- rials. In addition to the electronic shell effects, the ＂closed＂ geometrical structure can also enhance the stability of the clusters. Promoting an extra electron to occupy a bonding orbital will enhance the stability of the cluster.
