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Metal Surfaces: Surface, Step and Kink Formation Energies
Author(s) -
Kollár J.,
Vitos L.,
Johansson B.,
Skriver H.L.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<405::aid-pssb405>3.0.co;2-6
Subject(s) - monatomic gas , surface (topology) , metal , instability , materials science , density functional theory , physics , computational chemistry , chemistry , mechanics , geometry , metallurgy , quantum mechanics , mathematics
We review the surface, step, and kink energies in monoatomic metallic systems. A systematic comparison is given between the theoretical results based on density functional theory and available experimental data. Our calculated values are used to predict the equilibrium shapes of small metal particles, monoatomic surface islands, and the instability of different surface geometries.