POSITION OF HYDROGEN ATOM IN A VACANCY IN ALUMINUM METAL - AN AB INITIO STUDY
B.E.F. Constance and B.K. Rao
Department of Physics, Virginia Commonwealth University
Richmond, VA 23284-2000, U.S.A.
Corresponding author (FAX: 001-804-828-7073; Email: firstname.lastname@example.org)
The optimal position of a hydrogen atom inside a vacancy in metallic aluminum has been
studied using state-of-the-art density functional theory including generalized gradient
correction. The bulk Al has been represented by a finite number metal atoms fixed at
their bulk lattice positions. The hydrogen atom has been moved along various directions
and for each position of the hydrogen atom the total energy of the system has been
calculated. The resulting energy surface shows that the strong interaction of Al-H
causes the hydrogen atom not to be at the center of the vacancy.
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