Exploration of Bilayer-boron Clusters using Density Functional Theory

Abstract

B48 is a recently discovered bilayer molecule. Inspired from this recent development, there are several studies showing that bilayer structure is stable in the range B48 − B72. In this thesis, we try to understand the interlayer bonding pattern of B2n(24 ≤ n ≤ 28) bilayer molecules. For doing so, we adopt the method of removing charges from the clusters and looking the effect of it. We also, see the effect of doping and whether or not it can break the interlayer bonds in B48. In the last chapter, we move on to higher order boron clusters, which are made by fusing the boron bilayer clusters. This leads to quite stable higher order structures as confirmed by the cohesive energies.