铟团簇结构和电子性质的密度泛函研究

用密度泛函方法研究了Inn(n=2-7)团簇的稳定结构和电子性质。结果表明：自旋多重度对结构的影响不大；对于基态结构，n≤5时为平面结构，n≥6时为立体结构，n=6为结构转变点；平均结合能曲线随团簇尺寸增大逐渐平缓；能隙、结合能的二阶差分和电离势随团簇尺寸的变化趋势完全一致，均反映出In4团簇的基态结构较为稳定，具有较强的非金属性。

Density functional theory study on geometry structures and electronic properties of Inn(n=2-7) clusters

Geometry structures and electronic properties of Inn(n=2-7) clusters were studied by using Density Functional Theory. The result shows that electronic spin multiplicities have little effect on structures of clusters. The ground state structures of Inn(n=2-5) clusters are planar structures. The ground state structures of Inn(n=6-7) clusters are three dimensional structures. The cluster size n=6 is the transition point between planar structures and three dimensional structures. The average binding energy curve gently with cluster size increase gradually. The trend of energy gap, second-order difference of binding energy and ionization potential are identical versus cluster size. They show that the ground state structure of In4 is more stable than others, and has stronger non-metallic nature.