Hydrogen vibrations at transition metal surfaces
作者： D.R. Hamann
DOI: 10.1016/0368-2048(87)87002-0
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摘要: Abstract Chemisorbed hydrogen has been studied on a variety of simple and composite transition metal surfaces using local density functional calculations. The goal these studies is to elucidate trends general principles in bond energies, atomic geometries, vibrational frequencies, dynamic effective charges. theoretical approach, based the linear augmented plane wave method, will be reviewed. Results discussed for H 2-, 3-, 4-fold sites W(001), Ru(0001), Cu(111), Pt(111), Rh(001), overlayer systems Cu-Ru(0001) Ni-W(001). In most cases, all harmonic modes were studied. Some anharmonic effects examined. While good agreement obtained with much available experimental data, some outstanding disagreements discussed. Our results compared nearest-neighbor potential model medium approach.
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