Energetics of arsenic terminated GaAs(001) surfaces

Erkoç, Şakir
Kokten, H
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 simulations of nickel clusters
Erkoç, Şakir; Gunes, B; Gunes, P (2000-07-01)
Structural stability and energetics of nickel clusters, Nih (N = 3 - 459), have been inves tigated by molecular-dynamics simulations, A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3 - 55 and clusters generated from fee crystal structure with sizes N = 79 - 459 have been determined by molecular-dynamics simulations. It has been found that the fivefold symmetry appears on the surface of the spherical clusters....
Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations
Gunes, B; Erkoç, Şakir (2000-12-01)
Melting and fragmentation behaviors of Ni-429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface...
Gold deposition on GaAs(001) surfaces: Molecular-dynamics simulations
Erkoç, Şakir; Amirouche, L; Rouaiguia, L (2002-07-01)
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-dy...
Adsorption of oxygen and hydrogen on stepped Si(100) surface
Salman, SA; Katırcıoğlu, Şenay (1999-06-01)
We have investigated the electronic band structure of oxygen and hydrogen adsorbed stepped Si(100) surface using the empirical tight binding method (ETB). The total electronic energies of the O-stepped and H-stepped Si(100) systems are calculated with a limited number of oxygen and hydrogen atoms separately to find out the most probable adsorption sites of the adatoms in the initial stage of oxidation and hydrogenation.
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study
Kurban, Mustafa; Erkoç, Şakir (2016-09-01)
Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Citation Formats
Ş. Erkoç and H. Kokten, “Energetics of arsenic terminated GaAs(001) surfaces,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1225–1237, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51308.