Open AccessMolecular dynamics study of As dimer formation on the GaAs (001) As-rich surface
Author(s) -
N. D. Prasolov,
A. A. Gutkin,
P. N. Brunkov
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1410/1/012225
Subject(s) - dimer , molecular dynamics , dissociation (chemistry) , activation energy , chemical physics , materials science , chemistry , crystallography , computational chemistry , organic chemistry
Using the molecular dynamics modelling the study of the process of As dimer formation on the GaAs (001) surface was carried out at different temperatures as a function of time. To describe GaAs properties the bond-order potential was used. It was found that the activation energy of formation of single dimer is about 38 meV, while the dimer dissociation energy is about 2 eV. The characteristic time of the single dimer generation lies in the range 10 -6 – 10 -8 s for temperatures from 28 to 37 K.