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Department of Physics, Virginia Commonwealth University
Richmond, VA 23284-2000, U.S.A.
Corresponding author (FAX: 001-804-828-7073; Email: bkrao@vcu.edu)
| 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. |
full paper (pdf, 416 Kb)