摘要
基于密度泛函理论(DFT),采用广义梯度近似(GGA)计算了Pb_nSn(n=1~19)合金团簇的结构演化、结合能和电子结构.结果表明Sn原子的掺杂增强了Pb_n团簇的稳定性,其碎裂行为也很好地符合了已有的实验结果.随着Pb_nSn合金团簇尺寸的增加,其几何结构由类似于密堆积构型向松散构型演化,具体的转变尺寸为总原子数N=14.Pb_nSn团簇的HOMO-LUMO能隙呈现出先增加后降低的趋势,在6原子时达到最大值1.6 eV,表现出显著的半导体性质和尺寸依赖.当N≥7时,能隙振荡减小,呈现出微弱的半导体性向金属性的转变行为.
The evolution of the equilibrium geometry, binding energy and electronic structure of Pb.Sn (n=l-19) alloy clusters have been calculated by using first-principles calculations based on density functional theory (DFT). The stability of Pb. clusters is enhanced by adding single Sn atom to Pb. clus- ters and the theoretical fragmentation behavior gives a well explanation for previous results. As the total atom number N=14 the occurrence of structural transformation from close packed to the layer is detec- ted. The calculated HOMO-LUMO energy gaps tend to firstly increase then decrease, and reach to the maximal value of 1.6 eV as N=6, which presents prominent semiconductor behavior and dependence of the cluster size. As N≥7 the Gap suffers an oscillatory reduction and behaves weak transformation from semiconductor to metallicity.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2012年第3期445-450,共6页
Journal of Atomic and Molecular Physics
基金
贵州省教育厅自然科学类资助项目(黔教高发[2009]331号)
遵义市科技研发资金(遵市科合社字[2010]08号)