Monomer adsorption on terraces and nanotubes.
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.
Phares
Alain J
AJ
Department of Physics, Mendel Hall, Villanova University, Villanova, Pennsylvania 19085-1699, USA. alain.phares@villanova.edu
Grumbine
David W
DW
Wunderlich
Francis J
FJ
D000327:Adsorption; D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D019281:Dimerization; D046911:Macromolecular Substances / Q000737:chemistry; D008432:Mathematical Computing; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry*; D013499:Surface Properties
D046911:Macromolecular Substances