Halo, M. and Casassa, S. and Maschio, L. and Pisani, C. and Dovesi, R. and Ehinon, D. and Baraille, I. and Rerat, M. and Usvyat, D. (2011) Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13 (10). pp. 4434-4443. ISSN 1463-9076, 1463-9084
Full text not available from this repository.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 problems involved, and for proposing techniques for their solution. In order to validate the results so obtained, the interaction energy between N-2 and a BN monolayer at different distances has been estimated following a totally different approach, namely by performing post-Hartree-Fock (MP2) supercell calculations 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; LEVEL-CORRELATED CALCULATIONS; POLARIZED BASIS-SETS; CONFIGURATION-INTERACTION; STATIC POLARIZABILITIES; DIELECTRIC-CONSTANT; PERTURBATION; CARBON; IMPLEMENTATION; ENERGIES; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 01 Jul 2020 13:10 |
| Last Modified: | 01 Jul 2020 13:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/21660 |
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