密度泛函理论对AunSc3(n=1-7)团簇结构和性质的研究  

Density functional theory study on the structure and electronic properties of Au_nSc_3(n = 1—7) clusters

作　　者：葛桂贤[1] 闫红霞[1] 井群[1] 张建军[1] 

机构地区：[1]生态物理实验室,石河子大学师范学院物理系,石河子832003

出　　处：《物理学报》2011年第3期176-182,共7页Acta Physica Sinica

基　　金：石河子大学高层次人才启动基金(批准号:RCZX200747)资助的课题~~

摘　　要：采用密度泛函理论中的广义梯度近似(GGA)对AunSc3(n=1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,与纯金团簇相比,AunSc3较早出现了立体结构,三角双锥结构的Au2Sc3是AunSc3(n>2)团簇生长的基元;Sc原子的掺杂提高了增强了Aun的稳定性,改变了Aun的化学活性.二阶能量差分表明金原子为偶数的团簇是较稳定的,AunSc3中出现幻数团簇可以用电子壳层模型解释.Geometric structures of AunSc3 （ n = 1—7） clusters are optimized by using the generalized gradient approximation （GGA） density functional theory. Energy,vibrational frequency and electronic properties have been calculated. The 3D structure of AunSc appears earlier than that of Aun. The triangle bipyramid structure of Au2Sc3 is a building block for larger AunSc3 of n≤7. Furthermore,the investigation on the second-order difference shows that the clusters with even Au atoms have enhanced stabilities,which may be due to the electron shell effects.

关 键 词：AunSc3团簇 几何结构 电子性质 

分 类 号：O561[理学—原子与分子物理]