Erkoç, Şakir
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 sites for deposited gold atoms.


Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin
Malcıoğlu, Osman Barış; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano (2011-10-05)
The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Descri...
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.
Non-equilibrium molecular dynamics simulation of electromigration in aluminum-based metallic interconnects
Şen, Fatih Gürçaǧ; Aydınol, Mehmet Kadri (2006-12-01)
The effect of alloying elements in aluminum on diffusion behavior was investigated using non-equilibrium molecular dynamics (NEMD) under the effect of electromigration wind force. The electromigration wind force was computed based on a theory using the pseudopotential formalism of the elements, where it depends on the type and distribution of the imperfections in the lattice. It was found that the electromigration force on the impurity depends on the scattering power of the atom, which is related to the che...
Simulation of crystallization and glass formation processes for binary Pd-Ag metal alloys
Kart, HH; Uludogan, M; Cagin, T; Tomak, Mehmet (2003-09-12)
Glass formation and crystallization process of Pd-Ag metallic alloys are investigated by means of molecular dynamics simulation. This simulation uses the quantum Sutton-Chen (Q-SC) potential to study structural and transport properties of Pd-Ag alloys. Cooling rates and concentration effects on the glass formation and crystallization of binary alloys considered in this work are investigated. Pd-Ag alloys show the glass structure at fast cooling rates while it crystallizes at slow cooling rates. Increment of...
Molecular-dynamics investigation of the dynamic properties of Pd and Al metals, and their alloys
Çoruh, Ali; Tomak, Mehmet; Department of Physics (2003)
The dynamic properties of Palladium (Pd) and Aluminum (Al) metals and their alloys are investigated by means of Molecular Dynamics using the Quantum Sutton-Chen force field in five different concentrations. Calculations have been carried out for liquid structures. Although this study is done for liquid structures, basic solid state properties are also investigated to prove the validity of potential parameters. Results are compared with each other and with experimental, theoretical and simulated results. Liq...
Citation Formats
Ş. Erkoç, T. HALICIOGLU, and W. TILLER, “SIMULATION CALCULATIONS FOR GOLD CLUSTERS ON THE GAAS(110) SURFACE,” SURFACE SCIENCE, pp. 359–362, 1992, Accessed: 00, 2020. [Online]. Available: