The electronic structure and physicochemical property of boron nitridene

Abstract

Inspired by searching new forms of Boron Nitride (BN) compounds, the electronic structure and physicochemical property of a graphyne-like BN compound was explored by density functional theory with cluster models as well as periodic models. This graphyne-like BN compound is named Boron Nitridene in this work, based on geometry and bond order analysis as its B-N linking units take on double bond characteristics. Different cluster models of Boron Nitridene-x (x = 1-5) were constructed. Results show that the geometric parameters and molecular orbitals are similar for these models. The chemical stability of Boron Nitridene was estimated by the concept of heats of formation, vibrational frequency, and ab initio molecular dynamics. In addition, the IR and Raman spectra were predicted and the unique stretching modes were assigned to give a reference with experimental synthesis. Last, the adsorption strength of small molecules was calculated, and the results show the boron nitridene interacts stronger than hexagonal boron nitride (h-BN).