Abstract: Quantum Chem. Symp. 28 (1994) 675-686

J. C. Boettger, U. Birkenheuer, N. Rösch, and S. B. Trickey
Quantum Size Effects in Hexagonal Aluminum Films
Int. J. Quantum Chem., Quantum Chem. Symp. 28 (1994) 675-686.


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 result.