Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/8651
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Article Citation - WoS: 49Citation - Scopus: 49Global 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, ZBWe 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.Conference Object Citation - WoS: 8Citation - Scopus: 8Dynamics of the D2+ni(100) Collision System: Analysis of the Reactive and Inelastic Channels(Wiley-blackwell, 2001) Böyükata, M; Güvenç, ZB; Jackson, B; Jellinek, JThe 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.