Ga_6N_6团簇结构性质的理论计算研究  

Theoretical calculation of structures and properties of Ga_6N_6 cluster

作　　者：郝静安[1] 郑浩平[1] 

机构地区：[1]同济大学玻耳固体物理研究所,上海200092

出　　处：《物理学报》2004年第4期1044-1049,共6页Acta Physica Sinica

基　　金：上海市科学技术发展基金 (批准号 :0 0JC1 40 51 )资助的课题~~

摘　　要：在密度泛函理论的基础上 ,对Ga6 N6 团簇进行了第一性原理、全电子、从头计算 ,得到了 10种可能的三维空间结构及其电子结构 .其中最稳定结构的一对GaN原子的平均结合能为 9 748eV ,因此是可能存在的 .但与他人计算的Ga3N3 和Ga5 N5 相比 ,Ga6 N6 团簇可能不属于“幻数”团簇 .最稳定结构的Ga6 N6 团簇的费米面是部分占有的 ,能量为EF=-5 2 972eV ,因此具有“金属性” ,但没有自旋磁矩 .我们还计算了该结构的Ga6 N6 团簇的亲和势、电离能和电子跃迁能 .这将有助于对GanNnThe first principle, all-electron, ab initio calculations have been performe d for cluster Ga 6N 6, based on the density functional theory. Ten possible st ructures and related electronic structures are obtained. For the most stable str ucture, the mean binding energy of a pair atoms of GaN is 9 748?eV, so the str ucture may exist. Compared with the results of clusters Ga 3N 3 and Ga 5N 5 calculated by other people, however, the cluster Ga 6N 6 may not be the “magi c number” cluster. The Fermi level of cluster Ga 6N 6 in the most stable stru cture is partly occupied with E F=-5 2972?eV, which means “metallicity” . The cluster Ga 6N 6 has no spin magnetic moment. The electron affinity, ioni zation energy, and transition energies of cluster Ga 6N 6 are also calculated. This work should be helpful to the complete study of structures and properties of clusters Ga nN n.

关 键 词：氮化镓 团簇 密度泛函理论 第一性原理 电子结构 平均结合能 费米面 自旋磁矩 电子跃迁能 宽能隙半导体 

分 类 号：O472[理学—半导体物理]