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

URN to cite this document:: urn:nbn:de:bvb:355-epub-341793
DOI to cite this document:: 10.5283/epub.34179

Halo, M. ; Casassa, S. ; Maschio, L. ; Pisani, C. ; Dovesi, R. ; Ehinon, D. ; Baraille, I. ; Rerat, M. ; Usvyat, Denis

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Date of publication of this fulltext: 01 Aug 2016 07:18

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Abstract

The ab initio determination of the leading long-range term of pairwise additive dispersive interactions, based on the independent analysis of the response properties of the interacting objects, is here considered in the case where these are part of a periodic system. The interaction of a nitrogen molecule with a thin film of hexagonal BN has been chosen as a case study for identifying some of the ...