Browsing by Author "Güvenç, ZB"

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Citation - WoS: 7
Dynamics of Phase Changes and Melting of Pd7 Clusters
(Slovak Acad Sciences inst Physics, 2004) Güvenç, Ziya Burhanettin; Karabacak, M; Özçelik, S; Güvenç, ZB; Bilgisayar Mühendisliği
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 an embedded-atom potential, which contains many-body atomic interactions. Isomers' energy-spectrum-width and their sampling probabilities are calculated. Melting phenomenon of a cluster is described in terms of relative root-mean-square bond-length fluctuations, and of behavior of the specific heats. The transition region from solid- to liquid-like phases is investigated, and the melting temperature of the cluster is estimated. Minimum energy pathways for the phase changes among the isomers of the Pd-7 are determined.
Citation - WoS: 8
Citation - Scopus: 8
Dynamics of the D2+ni(100) Collision System: Analysis of the Reactive and Inelastic Channels
(Wiley-blackwell, 2001) Böyükata, M; Güvenç, ZB; Jackson, B; Jellinek, J
The reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies less than or equal to1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state Dp molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. (C) 2001 John Wiley & Sons, Inc.
Citation - WoS: 73
Citation - Scopus: 70
Energetics and Structures of Small Clusters: Ptn, N=2-21
(Elsevier, 2003) Sebetci, A; Güvenç, ZB
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 and growth patterns of small platinum clusters in the size range of N = 2-21. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. Ten thousand independent initial configurations generated at high temperatures (about 2600 K) were used to obtain the number of isomers and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been analyzed. Comparisons have been made with the results of previous calculations using electronic structure and empirical potential methods. Although many of the lowest energy structures correspond to icosahedral growth, a number of new structures have been identified for N = 15, 16, 17, 18, 20 and 21. It has been found that the lowest energy structures are not always the most probable isomers for each size. (C) 2002 Elsevier Science B.V. All rights reserved.
Citation - WoS: 19
Citation - Scopus: 19
Global Minima for Free Ptn Clusters (n=22-56): a Comparison Between the Searches With a Molecular Dynamics Approach and a Basin-Hopping Algorithm
(Springer, 2004) Sebetci, A; Güvenç, ZB
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 clusters have been described by the Voter and Chen version of an embedded-atom model, which is derived by fitting to experimental data of both the diatomic molecule and bulk platinum simultaneously. A comparison between the two search techniques has been performed and it is found that the basin-hopping algorithm is more efficient than a molecular dynamics minimization approach in the investigation of the global minima. The results show that the global minima of the Pt clusters have structures based on either octahedral, decahedral or icosahedral packing. Some of the icosahedral global minima do not have a central atom. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron. The resulting structures have been compared with the previous theoretical calculations.
Citation - WoS: 49
Citation - Scopus: 49
Global Minima of Aln, Aun and Ptn, N≤80, Clusters Described by the Voter-Chen Version of Embedded-Atom Potentials
(Iop Publishing Ltd, 2005) Sebetci, A; Güvenç, ZB
We report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms using the basin-hopping Monte Carlo minimization approach. The results show that the global minima of the Al, Au and Pt clusters have structures based on either octahedral, decahedral, icosahedral or a mixture of decahedral and icosahedral packing. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron for all of the elements considered in this work. Most of the Al global minima are identified as face-centred cubic structures and many of the An global minima are found to be low symmetric structures, both of which are in agreement with the previous theoretical and experimental Studies. Although many of the Pt global minima are identical with the global minima of the corresponding Au clusters, the most stable sizes of the Pt clusters correspond to the same sizes of the Al clusters.
Citation - WoS: 7
Citation - Scopus: 8
Molecule-Surface Interaction: Dissociative Chemisorption of a D2 (V=0, J=0) Molecule on Rigid Low Index Ni Surfaces
(Elsevier Science Bv, 2004) Böyükata, M; Güvenç, ZB
D(2) + Ni-surface collision system has been studied by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of a D(2) molecule on rigid Ni(1 0 0), Ni(1 1 0) and Ni(1 1 1) surfaces are investigated. Interactions between the molecule and Ni surfaces were described by a LEPS potential. The contour plots of the LEPS function is presented as functions of the distances between the center of mass of the D(2) and surface, and between the two deuterium atoms (D-D) for topologically different sites of the surfaces. Dissociative chemisorption probabilities of the D(2) (nu = 0, j = 0) molecule on various sites of the surfaces are presented for different translation energies between 0.001 and 1.0 eV. The probabilities obtained at each collision site have unique behavior. At low collision energies indirect processes enhance the reactivity. The results are compared with the available studies. The physical mechanisms underlying the results are discussed. (C) 2004 Elsevier B.V. All rights reserved.
Citation - WoS: 3
Citation - Scopus: 3
Parallelization of a Molecular Dynamics Simulation of an Ion-Surface Collision
(World Scientific Publ Co Pte Ltd, 2005) Özdogan, C; Güvenç, ZB; Atis, M
Parallel molecular dynamics simulation study of the ion-surface collision system is reported. A sequential molecular dynamics simulation program is converted into a parallel code utilizing the concept of parallel virtual machine (PVM). An effective and favorable algorithm is developed. Our parallelization of the algorithm shows that it is more efficient because of the optimal pair listing, linear scaling, and constant behavior of the internode communications. The code is tested in a distributed memory system consisting of a cluster of eight PCs that run under Linux (Debian 2.4.20 kernel). Our results on the collision system are discussed based on the speed up, efficiency and the system size. Furthermore, the code is used for a full simulation of the Ar-Ni(100) collision system and calculated physical quantities are presented.
Citation - WoS: 4
Citation - Scopus: 4
Phase Changes in Icosahedral 54-, 55-, 56-Atom Platinum Clusters
(World Scientific Publ Co Pte Ltd, 2004) Güvenç, ZB; Kökten, H; Sebetci, A
Using the Voter and Chen version of an embedded-atom model, derived by fitting simultaneously to experimental data both the diatomic molecule and bulk platinum, we have studied the melting behavior of free, icosahedral, 54-, 55- and 56-atom platinum clusters in the molecular dynamics simulation technique. We present an atom-resolved analysis method that includes physical quantities such as the root-mean-square bond-length fluctuation and coordination number for individual atoms as functions of temperature. The effect of a central atom in the icosahedral structure to the melting process is discussed. The results show that the global minimum structures of the 54-, 55- and 56-atom Pt clusters do not melt at a specific temperature, rather, melting processes take place over a finite temperature range. The heat capacity peaks are not delta-functions, but instead remain finite. An ensemble of clusters in the melting region is a mixture of solid-like and liquid-like clusters.
Citation - WoS: 18
Citation - Scopus: 19
Reaction Dynamics of Nin (N=19 and 20) With D2: Dependence on Cluster Size, Temperature and Initial Rovibrational States of the Molecule
(World Scientific Publ Co Pte Ltd, 2005) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, J
The Ni(n)(n = 19, 20) + D2(v, j) collision systems have been studied to investigate the dependence of cluster reactivity on the cluster temperature and the initial rovibrational states of the molecule using quasiclassical molecular dynamics simulations. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. Reaction (dissociative adsorption) cross-sections are computed as functions of the collision energy for different initial rovibrational states of the molecule and for different temperatures of the clusters. Rovibrational, temperature and size-dependent rate constants are also presented, and the results are compared with earlier studies. Initial vibrational excitation of the molecule increases the reaction cross-section more efficiently than the initial rotational excitation. The reaction cross-sections strongly depend on the collision energies below 0.1 eV.
Citation - WoS: 12
Citation - Scopus: 14
Reactions of Small Ni Clusters With a Diatomic Molecule: Md Simulation of D2+nin (n=7-10) Systems
(Elsevier Science Bv, 2000) Durmus, P; Böyükata, M; Özçelik, S; Güvenç, ZB; Jellinek, J
The kinetics of the reactions of nickel clusters with a deuterium molecule are studied, Dissociative chemisorption probabilities of the D(2) molecule on the small Ni(n) (n=7-10) clusters are computed by a quasi-classical molecular dynamics computer simulation technique. Structures of the clusters are obtained by an embedded-atom potential, and the interaction between the D(2) and Ni(n) is modelled by an LEPS (London-Eyring-Polanyi-Sato) function (energy surface). This analysis includes the chemisorption probabilities as functions of the impact parameter and of the relative translational energy of the D(2). The corresponding reactive cross-sections for the ground state of the molecule are calculated as functions of the collision energy and the size of the cluster. The role of the size of the clusters is examined. An indirect mechanism to the reaction, which involves formation of molecular adsorption as precursors to dissociative adsorption in the low collision energy region (less than 0.1eV), is observed. Results are discussed by comparing with the other similar theoretical and experimental studies. (C) 2000 Elsevier Science B.V. All rights reserved.
Citation - WoS: 3
Citation - Scopus: 5
Reactivity of the Nin(T) (N=54,55,56) Clusters With D2(V,j) Molecule: Molecular Dynamics Simulations
(Elsevier Science Bv, 2004) Özçelik, S; Güvenç, ZB; Durmus, P; Jellinek, J
The reactive channel of the D(2) (v, j) + Ni(n) (T) (n = 54, 55, 56) collision system is studied via quasiclassical molecular dynamics simulations. The cluster is described using an embedded-atom potential, and the interaction between the molecule and the cluster is modeled by a LEPS (London-Eyring-Polanyi-Sato) potential energy function. Dissociative chemisorption probabilities are computed as functions of the impact parameter and the collision energy, and are used to evaluate the reaction cross-sections. Effects of the initial rovibrational states of the molecule and the temperatures of the clusters on the reactive channel are analyzed. Reaction rate constants are also computed and compared with those measured experimentally. (C) 2004 Elsevier B.V. All rights reserved.
Citation - WoS: 8
Citation - Scopus: 7
Sputtering Yield and Dynamical Analysis of Ni(100) Surface: a Comparison of Four Different Ar-Surface Interaction Potentials
(Elsevier Science Bv, 2000) Güvenç, ZB; Hundur, Y; Hippler, R
The sputtering process of the Ar + Ni(100) collision system is investigated by means of constant energy molecular dynamics simulations. The Ni(100) is mimicked by an embedded-atom potential, and the interaction between the projectile and the surface is modelled by using four different screened Coulomb type potentials. The Ni atom emission from the lattice is analysed over the range of 10-40 eV collision energy. The maximum penetration depths of Ar, probability distributions of kinetic energy of the reflected Ar, and energy of the Ar and sputtered Ni atoms in the same collision events are evaluated as functions of the impact energy and sputtering time. Further, angular distributions of the scattered Ar are obtained. The calculated sputtering yields are compared with the available theoretical and experimental data. (C) 2000 Elsevier Science B.V. All rights reserved.
Citation - WoS: 7
Citation - Scopus: 7
Structure and Dynamical Properties of Aun, N=12-14 Clusters: Molecular Dynamics Simulation
(World Scientific Publ Co Pte Ltd, 2005) Yildirim, EK; Atis, M; Güvenç, ZB
Using molecular dynamics and thermal quenching methods on the basis of Voter-Chen version of the embedded-atom method, we have studied the melting behavior of Au-N (N = 12, 13, 14) clusters. This behavior is described in terms of overall and atom resolved root-mean-square bond-length fluctuations, specific-heat, short- and long-time average coordination numbers of each atom and short-time average temperatures of the clusters. The isomer sampling probabilities are obtained from the thermal quenching of the molten clusters, and their energy-spectrum widths are investigated. Phase change of a cluster takes place with the collective and simultaneous motion of all the atoms.
Citation - WoS: 22
Citation - Scopus: 21
Structure and Reactivity of Nin (n=7-14, 19) Clusters
(Wiley, 2001) Böyükata, M; Güvenç, ZB; Özçelik, S; Durmus, P; Jellinek, J
Results of a computer simulation study of Ni-n (n = 7-14, 19) clusters, their structures, energetics, and reactivity with a D-2 molecule are presented. The clusters are described by an embedded atom potential, whereas the interaction between the molecule and the clusters is modeled by an LEPS (London-Eyring-Polanyi-Sato) potential energy function. The focus is on structures of the dusters and their reactive channels. The total numbers of stable isomers of the clusters are obtained by sampling their phase space, and the isomers' energy spectra are determined. On the reactive side, dissociative chemisorptions cross sections and decay-rate constants are calculated. (C) 2001 John Wiley & Sons, Inc.
Citation - WoS: 36
Citation - Scopus: 30
Structures and Energetics of Pdn (n=2-20) Clusters Using an Embedded-Atom Model Potential
(Elsevier Science Bv, 2002) Karabacak, M; Özçelik, S; Güvenç, ZB
We have studied the structure and energetics of the stable isomers of Pd(n) (n = 2-20) clusters by using molecular dynamics and slow-quenching techniques. Cohesion of the clusters is modeled by an embedded-atom potential due to Voter and Chen, which contains many-body atomic interactions. The isomers' statistics are obtained from 10000 independent initial configurations, which have been generated along a high-energy trajectory (the chosen energy value is high enough to melt the cluster). The internal kinetic energy of these initial conditions is removed slowly. Because of this slow minimization process the locally stable isomers are separated from those meta-stable ones. Probabilities belonging to sampling the basins of attractions of each isomer are computed, and compared with each other. Furthermore, the spectrum, which is formed by isomers' energies, is analyzed. (C) 2002 Published by Elsevier Science B.V.
Citation - WoS: 30
Citation - Scopus: 31
Structures and Melting of Cun (N=13, 14, 19, 55, 56) Clusters
(Elsevier Science Bv, 2003) Özçelik, S; Güvenç, ZB
Constant-energy molecular dynamics simulation was utilized to study the most stable geometrical structures, binding energy, melting, phase changes of Cu-n (n = 13, 14, 19, 55, 56) clusters. These sizes form shell and near shell structures. The cohesion of clusters is modeled by an embedded-atom potential, which contains many-body atomic interaction terms. Phase space coordinates which are generated along high-energy trajectories are used as the initial configurations (500 independent configurations) for thermal quenching in order to obtain the most stable isomers. The melting temperatures of the clusters are estimated. The melting-like transition is described in terms of relative root-mean-square bond-length fluctuations, specific heats, and caloric curves. (C) 2003 Elsevier Science B.V. All rights reserved.