Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

摘要: The ab initio determination of the leading long-range term pairwise additive dispersive interactions, based on independent analysis response properties interacting objects, is here considered in case where these are part a periodic system. interaction nitrogen molecule with thin film hexagonal BN has been chosen as study for identifying some problems involved, and proposing techniques their solution. In order to validate results so obtained, energy between N2 monolayer at different distances estimated following totally approach, namely by performing post-Hartree–Fock (MP2) supercell calculations using CRYSTAL+CRYSCOR suite programs. obtained two approaches closely agree over long range, while limit validity purely regime can be clearly assessed.