Diffusion processes of trimers on missing row surfaces: and
Abbreviated Journal Title
Opt. Quantum Electron.
Trimer; Leapfrog process; Concerted jump; Molecular dynamics; simulations; Missing row surface; FRAMEWORK SOLID ELECTROLYTES; BROWNIAN PARTICLES; POTENTIALS; Engineering, Electrical & Electronic; Optics
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.
Optical and Quantum Electronics
"Diffusion processes of trimers on missing row surfaces: and" (2014). Faculty Bibliography 2010s. 6053.