2005/11/30 by Faisal Mehmood, Abdelkader Kara, Talat S. Rahman · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Amplitude #Atom (system on chip) #Atomic physics #Brillouin zone #Charge density #Chemical and Physical Properties of Materials #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Geometry #Local-density approximation #Molecular physics #Physics #Quantum mechanics #Relaxation (psychology) #Surface (topology) #Symmetry (geometry) #Valence (chemistry) #cond-mat.mtrl-sci #cond-mat.other #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1016/j.susc.2006.07.034
9 pages, 7 figure, Accepted in Surf. Sci
arxiv created 2006/07/26 · openalex publication_date 2006/09/02 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to oscillate dramatically for atoms in the first 10 layers before decaying rapidly in the bulk. The most striking feature is an outward expansion of the relative interlayer separation d12 of 25%. We also find serious discrepancies with relaxation pattern and relaxation amplitudes calculated using embedded atom method potentials that may reflect the limitation of these potentials to accurately describe systems with complex geometries. Full potential calculations reveal a dispersionless surface state along a high symmetry direction in the surface Brillouin zone. Valence charge density along several planes show access of charge around kink atom and the nature of bonding with other (532) atoms.