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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2011

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

Résumé

The ab initio detn. of the leading long-range term of pairwise additive dispersive interactions, based on the independent anal. 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 mol. with a thin film of hexagonal BN has been chosen as a case study for identifying some of the problems involved, and for proposing techniques for their soln. In order to validate the results so obtained, the interaction energy between N2 and a BN monolayer at different distances has been estd. following a totally different approach, namely by performing post-Hartree-Fock (MP2) supercell calcns. using the Crystal+Cryscor suite of programs. The results obtained with the two approaches closely agree over a long range, while the limit of validity of the purely dispersive regime can be clearly assessed.

Dates et versions

hal-01536065 , version 1 (09-06-2017)

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Citer

M. Halo, S. Casassa, L. Maschio, C. Pisani, Roberto Dovesi, et al.. Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.. Physical Chemistry Chemical Physics, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩. ⟨hal-01536065⟩
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