小尺寸MgO团簇结构与电子性质的第一性原理研究

摘要

Using the first-principles method based on density functional theory within generalied gradient approximation（GGA）,the structures of the ground states,Energy and electronic properties of small size MgO clusters have been calculated.The results of the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps and the second-order difference indicate that n=3 and 6 are the magic value of MgO clusters.%采用密度泛函理论（DFT）的第一性原理方法,在广义梯度近似（GGA）下,对小尺寸（MgO）n（n≤8）团簇的基态结构、最高占据轨道（HOMO）和最低未占据轨道（LUMO）的能隙、结合能和二阶能量差分进行了计算,结果表明,n=3和6是团簇的幻数,即（MgO）3和（MgO）6是团簇的稳定结构.