Chemistry Letters, Vol.45, No.3, 333-335, 2016
An Automated Exploration of Hexagonal Boron Nitride Structures by Using Quantum Chemical Calculations
Polymorphic structures of hexagonal BN (hBN) have been searched by an automated method using quantum chemical calculations based on periodic boundary conditions. Seven hBN structures were explored in an energy range of 2.07 kJ mol(-1) at the M06L/6-31G(d) level. Among them, two types of hBN structures were new in comparison with reported hBN, such as Bk and B12 types.