SIMULATIONS OF MOLECULAR PACKING ON A NON-INTERACTING HEXAGONAL LATTICE SUBSTRATE

Keisuke Fukutani () and P. A. Dowben
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Keisuke Fukutani: Department of Physics and Astronomy, Nebraska Center for Materials and Nanoscience, Theodore Jorgensen Hall, 855 North 16th Street, University of Nebraska–Lincoln, Lincoln, Nebraska 68588-0299, USA
P. A. Dowben: Department of Physics and Astronomy, Nebraska Center for Materials and Nanoscience, Theodore Jorgensen Hall, 855 North 16th Street, University of Nebraska–Lincoln, Lincoln, Nebraska 68588-0299, USA

Surface Review and Letters (SRL), 2012, vol. 19, issue 02, 1-10

Abstract: The isomeric effects on the adsorption geometry of di-halobenzene(C6H4X2; X =F, Cl, Br, I)and pentacene(C22H14)on the idealized non-interacting substrate are analyzed both qualitatively and quantitatively by means of Monte Carlo simulations. The shape of pentacene isomers and the relative positions of halogen atoms in di-halobenzene may be important in determination of the favored adsorption geometry, contributing to the thermodynamic and chemical factors affecting the determination of the adsorbate geometry for these system. These simple methods may be applied to any planar molecules to quantify the contributions to the adsorption geometry that arises solely from the topological or geometrical isomeric differences in the molecules of interest.

Keywords: Di-halobenzene; pentacene; graphene; nano-graphene fabrication; adsorption topology; isomeric differences (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1142/S0218625X12500205

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