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Ab initio-based intermolecular carbon–carbon pair potentials for polycyclic aromatic hydrocarbon clusters SCIE SCOPUS

Title
Ab initio-based intermolecular carbon–carbon pair potentials for polycyclic aromatic hydrocarbon clusters
Authors
Lee, NKKim, SK
Date Issued
2005-01-15
Publisher
AMER INST PHYSICS
Abstract
We derived the carbon-carbon pair potentials for polycyclic aromatic hydrocarbon (PAH) Clusters, which exhibited a strikingly similar geometry to that of the two-layer graphite. The binding energy of PAH clusters ranging in size from the benzene chiner to the pyrene chiner obtained by ab initio calculations at the MP2 level was used to extract the pair potentials in the form of the Lennard-Jones and Exponential-6 functions. Identical binding energy and equilibrium interlayer distance were reproduced by these functions to those calculated by the ab initio method. The pair potentials for PAHs yield the same equilibrium C-C distance as the known pair potentials for graphite and fullerenes, but nearly twice the well depth because of the polarization of the C-H bond. (C) 2005 American Institute of Physics.
URI
https://oasis.postech.ac.kr/handle/2014.oak/10798
DOI
10.1063/1.1845432
ISSN
0021-9606
Article Type
Article
Citation
JOURNAL OF CHEMICAL PHYSICS, vol. 122, no. 3, page. 31102 - 31102, 2005-01-15
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