ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The work functions and surface energies of Al(111) films ranging from one to seven layers thick have been calculated using the linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) technique, as implemented in the program package FILMS, an all-electron full-potential electronic structure method. Both quantities exhibit significant quantum size effect (QSE), in basic agreement with three previous investigations using more approximate techniques. However, there are significant quantitative differences among the four sets of results. © 1994 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520860
