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PubMed · 17209607

Monomer adsorption on terraces and nanotubes.

Alain J Phares·David W Grumbine·Francis J Wunderlich
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Abstract

We construct a nonsparse transfer matrix (T-matrix) for a lattice gas model of monomers adsorbed on planar and nanotube surfaces of arbitrary geometry. The model can accommodate any number of higher-order pairwise adsorbate-adsorbate interactions. The technique is sufficiently general for application to nonequivalent adsorption sites and coadsorption of two or more monomer species. The T-matrices for monomer adsorption on a finite width terrace and for monomer adsorption on a nanotube, both of the same lattice geometry, share a basic G-matrix. First, the G-matrix is diagrammatically and recursively constructed. Then, its elements are modified to provide the T-matrix elements for either the terrace or the nanotube. The T-matrices for several particular lattice geometries previously studied as special cases are easily recovered with the generalized technique presented here. This generalization also provides a vectorized algorithm for efficient use on multi-parallel processors and supercomputers.

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AdsorptionAlgorithmsChemistry, PhysicalDimerizationMacromolecular SubstancesMathematical ComputingModels, ChemicalModels, StatisticalModels, TheoreticalNanotechnologyNanotubesSurface PropertiesJournal ArticleResearch Support, U.S. Gov't, Non-P.H.S.

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Alain J Phares, David W Grumbine, Francis J Wunderlich. 2007-01-16. Monomer adsorption on terraces and nanotubes.. https://doi.org/10.1021/la0620354

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