Open AccessReconstructions of Diamond (100) and (111) Surfaces: Accuracy of the Brenner Potential
Author(s) -
Petukhov A.V.,
Fasolino A.
Publication year - 2000
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
eISSN - 1521-396X
pISSN - 0031-8965
DOI - 10.1002/1521-396x(200009)181:1<109::aid-pssa109>3.0.co;2-w
Subject(s) - diamond , reliability (semiconductor) , ab initio , materials science , ab initio quantum chemistry methods , computational chemistry , chemistry , physics , thermodynamics , composite material , molecule , power (physics) , organic chemistry
We present a detailed comparison of the structural predictions of the effective many‐body Brenner potential with those of ab‐initio studies for known reconstructions of diamond (100) and (111) surfaces. These results suggest high reliability of the Brenner potential for dealing with carbon‐based structures where different types of bonding are present at the same time.