Premium
Hopping kinetics on a finite 1D chain: An exact analysis
Author(s) -
McEwen J.S.,
Payne S. H.,
Kreuzer H. J.,
Bracher C.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21143
Subject(s) - eigenvalues and eigenvectors , lattice (music) , statistical physics , position and momentum space , momentum (technical analysis) , chain (unit) , quantum , work (physics) , boundary value problem , kinetic energy , physics , periodic boundary conditions , k nearest neighbors algorithm , diffusion , quantum mechanics , artificial intelligence , computer science , finance , acoustics , economics
Abstract In the present study, we develop a kinetic lattice gas model for hopping in an inhomogeneous one‐dimensional adsorbate system with nearest‐neighbor interactions and periodic boundary conditions. From the matrices of the associated equations of motion, we can calculate adsorbate correlation functions in momentum space exactly on all time and length scales. The corresponding eigenvalues and eigenvectors in the long‐time, long‐wavelength limit yield the diffusion coefficient. We analyze its dependence on coverage and temperature and compare our results with earlier analytic work for this model. Our approach is readily extendable to two‐dimensional systems. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006