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Calculations of thickness dependencies in the properties of ultra‐thin films
Author(s) -
Boettger J. C.
Publication year - 1992
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.560440856
Subject(s) - gaussian , work (physics) , relaxation (psychology) , atomic orbital , materials science , function (biology) , thin film , ground state , statistical physics , condensed matter physics , thermodynamics , chemistry , atomic physics , physics , nanotechnology , computational chemistry , quantum mechanics , psychology , social psychology , evolutionary biology , biology , electron
The linear combinations of Gaussian type orbitals‐fitting function ( LCGTO‐FF ) technique has been used over the past eight years, to study a number of ultra‐thin film (UTF) systems. Unlike most first principles work in this field, this ongoing investigation focussed on the ground‐state properties of UTFs at their equilibrium geometries, as opposed to simply using the UTFs to model some macroscopic system. A summary of the status of LCGTO‐FF UTF work is presented with emphasis on the variation of properties as a function of film thickness. One of the more important findings is that the interplanar separation and binding of Li has not converged for a 5‐layer UTF. This result calls into question all surface relaxation calculations in which only the outer one or two layers are allowed to relax. © 1992 John Wiley & Sons, Inc.