Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424384 | Surface Science | 2008 | 6 Pages |
Abstract
I performed density functional theory (DFT) calculations combined with MD simulations to study the structural relaxation of Ru(0001) surface. The surface relaxation of the topmost layer is found to be about â4% at absolute zero temperature. Using MD simulations in the temperatures range of 50Â K and 900Â K, the effect is found to be minor on the surface relaxation as compared to Pd (1Â 1Â 1) clean surface. The effect of surface vibration is also investigated using a LEED code and shows no effect of the vibrational level on the IV curves, which rules out any disagreement between proper theory and LEED results of well prepared surfaces.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
B.A. Hamad,