First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster

摘要

The geometrical structure, electronic properties, surface energy and formation enthalpy of Ni-rich Al-based quasicrystals cluster models have been studied with the generalized gradient approximation (GGA) based on the density functional theory (DFT). Based on the first-principles calculation method, the ground state structures of 5f and 10f clusters are changed obviously due to atomic position space occupy around cluster center and their symmetry. The results from calculation demonstrate that the 10f model has smaller energy gap.