Electronic Structure of Semiconductor and Heavy Main Group Clusters

在化学学部理论与计算物理化学项目的这个项目中，Balasubramanian将对半导体簇进行大规模计算。这些计算将研究这些星团的能量和结构。提出了含镓、砷、铟、锑、锡、铅和铋原子的重混合半导体团簇的多组态自洽场、组态相互作用和相对论组态相互作用计算。低洼电子态、几何形状、电离势、电子亲和力和结合能的能量分离将作为簇大小的函数进行研究。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Balasubramanian will carry out large-scale calculations on semiconductor clusters. These calculations will investigate the energy and structure of these clusters. Multi-configuration self-consistent field, followed by configuration interaction and relativistic configuration interaction calculations are proposed for heavy mixed semiconductor clusters containing gallium, arsenic,indium, antimony, tin, lead, and bismuth atoms. The energy separations of low-lying electronic states, geometries, ionization potentials, electron affinities, and binding energies will be investigated as a function of cluster size.