Title
Diffusion processes of trimers on missing row surfaces: and
Abbreviated Journal Title
Opt. Quantum Electron.
Keywords
Trimer; Leapfrog process; Concerted jump; Molecular dynamics; simulations; Missing row surface; FRAMEWORK SOLID ELECTROLYTES; BROWNIAN PARTICLES; POTENTIALS; Engineering, Electrical & Electronic; Optics
Abstract
A semi-empirical potential according to the embedded atom, has been applied to investigate the diffusion of trimers by computing the energy barriers for different mechanisms. Our attention was more focused on the leapfrog process which is likely to occur on missing row surfaces. The activation barriers of this mechanism are calculated using drag method at 0K. These barriers are found to be 0.64 and 0.68 eV for hopping out the channel for (110) respectively. While for hopping down at the other side they are about 0.42 and 0.32 eV. Moreover, a deep metastable position is observed during leapfrog diffusion leading to some spectacular trimer motion. At high temperature and essentially for (110), we also observed a competition between leapfrog process and concerted jump mechanism with a deformation of trimer geometry. Implications of these findings are briefly discussed.
Journal Title
Optical and Quantum Electronics
Volume
46
Issue/Number
1
Publication Date
1-1-2014
Document Type
Article
Language
English
First Page
15
Last Page
22
WOS Identifier
ISSN
0306-8919
Recommended Citation
"Diffusion processes of trimers on missing row surfaces: and" (2014). Faculty Bibliography 2010s. 6053.
https://stars.library.ucf.edu/facultybib2010/6053
Comments
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