Gold deposition on GaAs(001) surfaces: Molecular-dynamics simulations

Erkoç, Şakir
Amirouche, L
Rouaiguia, L
We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.


Energetics of arsenic terminated GaAs(001) surfaces
Erkoç, Şakir; Kokten, H (2000-09-01)
We have investigated systematically the energetics of arsenic terminated GaAs(001) surfaces, Available surface models proposed in the literature have been considered, and relaxation and surface energies of each model have been calculated using an empirical many-body potential energy function comprising two and three-body atomic interactions.
Molecular-dynamics simulation of radiation damage on copper clusters
Erkoç, Şakir (2000-07-01)
The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Stability of gold clusters: molecular-dynamics simulations
Erkoç, Şakir (2000-09-01)
Structural stability and energetics of gold clusters, Au, (n = 3-555), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been used in the simulations. Stable structures of the microclusters for n = 3-13 have been determined by molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from FCC...
Erkoç, Şakir; HALICIOGLU, T; TILLER, WA (1992-08-15)
Energy- and structure-related properties of small gold clusters deposited on the GaAs(110) surface were investigated in this work using a molecular dynamics procedure. A recently developed potential energy function based on two- and three-body interactions was employed in calculating energies and forces. These calculations produced some consistent results with experiments. The three-body interactions involving As atoms in particular, were found to play an important role in determining favorable binding site...
Molecular dynamics and quantum chemical studies on diborane
Türker, Burhan Lemi (2003-07-04)
Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K.
Citation Formats
Ş. Erkoç, L. Amirouche, and L. Rouaiguia, “Gold deposition on GaAs(001) surfaces: Molecular-dynamics simulations,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 759–769, 2002, Accessed: 00, 2020. [Online]. Available: