Ab-initio Restricted Hartree-Fock Formalism using for calculations electronic structure of Grey Tin nanocrystals Crystal

Abstract

Ab initio restricted Hartree-Fock (RHF) method coupled with the large cell method (LUC)is used to simulate relatively large tin nanocrystalls that between 216 and1000 atoms that   include Bravais and primitive cell multiples. The properties of core have been investigated. Results revealed that the electronic properties  converge to some limit as the size of the nanocrystal  increases .Increasing the size of the core of ananocrystal resulted in an increase of energy gap , and cohesive energy in agreement with previous studies .