Au-8 cluster adsorption on Si(100):2 x 1 asymmetric surface studied by a first principles calculation

Akturk, Olcay Uzengi
Tomak, Mehmet
In this work, we investigate the adsorption of Au-8 cluster onto H-terminated Si(100):2 x 1 asymmetric surface by density functional theory within local density and generalized gradient approximations. We study the site-dependent shape of Au-8 cluster, adsorption energies, band structures and the corresponding charge distribution. We show that the electronic properties of the cluster and substrate complex change with the location of the cluster on the surface.


NH3 and H2S adsorption on Au3Pt3 cluster studied by a first principles calculation
Akturk, Olcay Uzengi; Tomak, Mehmet (Elsevier BV, 2010-07-01)
The equilibrium atomic structures of the Au3Pt3 cluster and NH3, H2S molecules are determined by Density Functional Theory calculations. The adsorption of NH3 and H2S molecules on Au3Pt3 cluster is then studied. The energy levels and the corresponding charge densities, adsorption energies, charge transfer and magnetization are calculated for different adsorption sites. We find that the adsorption generally modifies the structure of the Au3Pt3 cluster and the adsorbate. There exists strong interaction betwee...
First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4)
Erkisi, Aytac; YILDIZ, BUĞRA; DEMİR, KADİR; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2019-07-01)
In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita...
Morphological evolution of edge-hillocks on single-crystal films having anisotropic drift-diffusion under the capillary and electromigration forces
Ogurtani, Tarik Omer; Celik, Aytac; Oren, Ersin Emre (Elsevier BV, 2007-01-22)
The morphological evolution of hillocks at the unpassivated sidewalls of single-crystal metallic thin film interconnects is investigated via computer simulations using the free-moving boundary value problem. The effect of drift-diffusion anisotropy on the development of surface topographical scenarios is fully explored under the action of electromigration and capillary forces, utilizing numerous combinations of the surface texture, the drift-diffusion anisotropy and the direction of the applied electric fie...
Optoelectrochemical properties of the copolymer of 2,5-di(4-methylthiophen-2-yl)-1-(4-nitrophenyl)-1H-pyrrole monomer with 3,4-ethylenedioxythiophene
AK, Metin; Tanyeli, Cihangir; Akhmedo, Dris M.; Toppare, Levent Kamil (Elsevier BV, 2008-04-30)
Copolymer of 2,5-di(4-methylthiophen-2-yl)-1-(4-nitrophenyl)-1H-pyrrole (MTNP) with 3,4-ethylene dioxythiophene (EDOT) was electro-chemically synthesized and characterized via cyclic voltammetry, Fourier Transform Infrared spectroscopy, Scanning Electron Microscopy, conductivity measurements. Spectroelectrochemical investigations showed that resulting copolymer film has distinct electrochromic properties. It has five different colors (dark purple, red, light grey, green, blue). At the neutral state m due to...
Voltammetric and drift spectroscopy investigation in dithiophosphinate-chalcopyrite system
Guler, T; Hicyilmaz, C; Gokagac, G; Ekmekci, Z (Elsevier BV, 2004-11-01)
The mechanism of dithiophosphinate (DTPI) adsorption on chalcopyrite was investigated by diffuse reflectance Fourier transformation (DRIFT) spectroscopy and by cyclic voltammetry (CV) at various pHs. CV experiments showed that the redox reactions occurred at a certain degree of irreversibility on the chalcopyrite surface in the absence of a collector due to preferential dissolution of iron ions in slightly acid solution and irreversible surface coverage by iron oxyhydroxides in neutral and alkaline solution...
Citation Formats
O. U. Akturk and M. Tomak, “Au-8 cluster adsorption on Si(100):2 x 1 asymmetric surface studied by a first principles calculation,” THIN SOLID FILMS, pp. 3234–3239, 2010, Accessed: 00, 2020. [Online]. Available: