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Yazar "Güvenç, Ziya B." için listeleme

Toplam kayıt 44, listelenen: 1-20

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A simple analytical EAM model for some bcc metals

Dursun, İbrahim H.; Güvenç, Ziya B.; Kasap, E. (Elsevier Science Bv, 2010-05)

An analytical embedded atom method which can treat bcc transition metal iron has been developed. In this model, a new potential was presented and a modified term has been introduced to fit the negative Cauchy pressure P-C ...
An investigation of hydrogen bonded neutral B4Hn (n=1-11) and anionic B4H11(-1) clusters: Density functional study

Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Ziya B. (Elsevier Science, 2007-03-28)

In this study, detailed analysis of the structural stability of hydrogen bonded four-atom boron clusters within the framework of density functional theory (DFT) is presented. Effects of the number of hydrogen atoms on the ...
Bombardment of Ni(100) surface with low-energy argons: molecular dynamics simulations

Güvenç, Ziya B. (Elsevier Science SA, 2005-03-01)

Results of molecular dynamics simulations of the sputtering of Ni(100) by Ar atoms are reported. The solid is described by an embedded atom potential, and the interaction between the projectile and the metal atoms is ...
Collisionless fragmentation of non-rotating Ni-n (n=4-14) clusters: a molecular dynamics study

Avcı, H.; Çivi, M.; Güvenç, Ziya B.; Jellinek, Julius (IOP Publishing LTD, 2003-08-28)

Collisionless fragmentation of non-rotating Ni-n (n = 4-14) clusters is studied using micro-canonical molecular dynamics (MD) computer simulations. The clusters are modelled by an embedded-atom potential energy surface. ...
Developing interaction potential for H (2H) -> Cu(111) interaction system: A numerical study

Vurdu, Can D.; Güvenç, Ziya B. (Elsevier Science, 2010-03)

In this study, we have used London-Eyring-Polanyi-Sato (LEPS) functional form as an interaction potential energy function to simulate H (2H) -> Cu(1 1 1) interaction system The parameters of the LEPS function are determined ...
Dft Study of Al Doped Cage B12hn Clusters

Böyükata, Mustafa; Güvenç, Ziya B. (Pergamon-Elsevier Science LTD, 2011-07)

Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been ...
Differences in melting behaviours of disordered and symmetric clusters: Au(N)(N=54-56)

Yıldırım, Erdem Kamil; Güvenç, Ziya B. (Iop Publishing ltd, 2006-09)

We have investigated the melting behaviours of disordered and symmetric gold clusters (Au(N), N = 54 - 56) by means of molecular dynamics simulations. We have found that there is no single isolated lowest energy structure ...
Dissociative chemisorption of an H-2 (v,j) molecule on rigid Ni (100) surface: Dependence on surface topologies and initial rovibrational states of the molecules

Evecen, Meryem; Böyükata, Mustafa; Çivi, Mehmet; Güvenç, Ziya B. (IOP Publishing LTD, 2005-02)

The H-2(v,j)+Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic ...
Dynamics of phase changes and melting of Pd-7 clusters

Karabacak, M.; Özçelik, S.; Güvenç, Ziya B. (Slovak Acad Sciences Inst Physics, 2004-06)

wWe have obtained the stable geometrical structures, energetics, melting behaviors and phase changes of Pd-7 clusters by using molecular dynamics and thermal quenching simulations. Cohesion of the clusters is modeled by ...
Effects of hydrogen hosting on cage structures of boron clusters: density functional study of B(m)H(n) (m=5-10 and n <= m) complexes

Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Ziya B. (IOP Publishing Ltd, 2008-02)

The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B(5)-B(10) clusters, and ...
Effects of molecular rovibrational states and surface topologies for molecule-surface interaction: Chemisorption dynamics of D(2) collision with rigid Ni surfaces

Böyükata, Mustafa; Güvenç, Ziya B. (Springer, 2006-09)

A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D(2)(v,j) + Ni-surface collision systems. Dissociative adsorptions of a D(2) molecule on the rigid low index (100), (110) ...
Eley-Rideal and hot atom reactions between hydrogen atoms on Ni(100): electronic structure and quasiclassical studies

Güvenç, Ziya B.; Sha, Xianwei; Jackson, Bret (Amer Inst Physics, 2001-11-15)

The reactions of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Ni(100) surface are studied. Electronic structure calculations based on density functional theory are used to examine the interaction of H atoms ...
Energetics and structures of small clusters: Pt(N), N=2-21

Sebetçi, Ali; Güvenç, Ziya B. (Elsevier Science BV, 2003-02-10)

The Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both diatomic molecule and bulk platinum simultaneously, has been applied to study the locally stable structures, energies ...
Fragmentation of water clusters: molecular-dynamics simulation study

Erkoç, S.; Kökten, Hande; Güvenç, Ziya B. (Springer Verlag, 2001)

The fragmentation of water clusters, [(H2O)(n): n = 2-8], have been investigated by using molecular-dynamics simulation method. In the simulations a polarizable-dissociable potential energy function for water has been used. ...
Global minima for free Pt-N clusters (N=22-56): a comparison between the searches with a molecular dynamics approach and a basin-hopping algorithm

Sebetçi, Ali; Güvenç, Ziya B. (Springer, 2004-07)

Using molecular dynamics and thermal quenching simulation techniques, and the basin-hopping Monte Carlo algorithm we have studied the global minima and energetics of free Pt-N clusters in the size range of N = 22-56. The ...
H(D) -> D(H)+Cu(111) collision system: Molecular dynamics study of surface temperature effects

Vurdu, Can D.; Güvenç, Ziya B. (Amer Inst Physics, 2011-04-28)

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is ...
Hybrid Single Walled Carbon Nanotube Fets for High Fidelity Dna Detection

Wang, Xu; Özkan, Mihri; Budak, Gürer; Güvenç, Ziya B.; Özkan, Cengiz S. (Springer-Verlag Berlin, 2010)

A novel application for detecting specific biomolecules using SWNT-ssDNA nanohybrid is described. SWNT-ssDNA hybrid is formed by conjugating amino-ended single strand of DNA (ssDNA) with carboxylic group modified SWNTs ...
Hydrogen hosting of nanoscale boron cluster

Böyükata, Mustafa; Özdoğan, C.; Güvenç, Ziya B. (Editura Academiei Romane, 2008)

In this paper the Density Functional Results of hydrogen bonded boron micro clusters with B3LYP/6-311++G(d,p) level of computations will be presented. Energetics and structural stability with their possible stable geometries ...
Hydrogen hosting on aluminum-doped boron clusters: Density functional theory

Böyükata, Mustafa; Güvenç, Ziya B. (2009-12-29)

The geometries, stabilities, and energetics of aluminum doped boron clusters, up to 13-atom, and their various hydrogenated complexes have been investigated via the density functional theory (DFT). The geometry optimizations ...
Hydrogen recombination on a mixed adsorption layer at saturation on a metal surface: H ->(D+H)(sat)+Ni(100)

Güvenç, Ziya B.; Güvenç, Dilek (Elsevier Science BV, 2003-04-01)

Interactions of H atom beams with (D + H)-covered Ni(1 0 0) surfaces are simulated at saturation level of 0.93 monolayer using quasi-classical microcanonical trajectory method. The Ni substrate is treated as a non-rigid ...

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