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

Halo, M., Casassa, S., Maschio, L., Pisani, C., Dovesi, R., Ehinon, D., Baraille, I., Rerat, M. and Usvyat, Denis (2011) Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. Physical Chemistry, Chemical Physics (13), pp. 4434-4443.

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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 ...

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Item type:Article
Date:2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
10.1039/C0CP01687JDOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:34179
Owner only: item control page

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