Ab initio MO studies on the stability of intercalation compound Cu–hBN

Abstract

Ab initio SCF-MO calculations are carried out for intercalation compound Cu–hBN by using molecular cluster model. Geometry optimization of hBN layer is calculated at the 6-31G ∗ basis set level, while single point calculation at the same basis set level is carried out for Cu–hBN. From the calculated interlayer distances, Mulliken populations, orbital interactions, atomic net charges and frontier orbital energy levels, the electronic structure and stability of Cu–hBN are discussed. It is confirmed by vibration analysis that this intercalation compound is merely a metastable structure. The densification mechanism of hBN ceramics by copper is also discussed.