Study of the Si fullerene cage isomers

Abstract

We present the results of a study on the structural and electronic properties of the Si38 fullerene isomers, which are constructed by making all possible permutations among their pentagons and hexagons. These structures were firstly fully optimized with a tight binding molecular dynamics method and the resulting structures were further optimized with two more accurate, but more time consuming, methods, namely the generalized tight binding molecular dynamics and a DFT calculation at the B3LYP level. For comparison, the optimum structure of the Si20 fullerene cage is also presented, optimized with the same methods