Browsing by Author "Boyukata, Mustafa"

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Citation - WoS: 45
Citation - Scopus: 47
Density Functional Study of Albn Clusters for N=1-14
(Elsevier Science Sa, 2011) Boyukata, Mustafa; Guvenc, Ziya B.; 06.01. Bilgisayar Mühendisliği; 06. Mühendislik Fakültesi; 01. Çankaya Üniversitesi
Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various isomers are presented. Total and binding energies of the clusters have been calculated. Their harmonic frequencies, point symmetries, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps have been determined. Results are evaluated by comparing to the previous similar works. (C) 2011 Elsevier B.V. All rights reserved.
Citation - WoS: 13
Dft Study of Al Doped Cage B12hn Clusters
(Pergamon-elsevier Science Ltd, 2011) Boyukata, Mustafa; Guvenc, Ziya B.; 06.01. Bilgisayar Mühendisliği; 06. Mühendislik Fakültesi; 01. Çankaya Üniversitesi
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 extended to the charged clusters of [B12H12](q), [AlB12H12](q) and [AlB12H13](q) where (q = +/- 1 and +/- 2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B-12 remains stable against to hydrogen adsorptions. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Citation - WoS: 2
Citation - Scopus: 4
Estimation of Cross Sections for Molecule-Cluster Interactions by Using Artificial Neural Networks
(Springer, 2006) Boyukata, Mustafa; Kocyigit, Yucel; Guvenc, Ziya B.; 06.01. Bilgisayar Mühendisliği; 06. Mühendislik Fakültesi; 01. Çankaya Üniversitesi
The cross sections Of D-2 (v,j) + Ni-n (T), n = 19 and 20, collision systems have been estimated by using Artificial Neural Networks (ANNs). For training, previously determined cross section values via molecular dynamics simulation have been used. The performance of the ANNs for predicting any quantities in molecule-cluster interaction has been investigated. Effects of the temperature of the clusters and the rovibrational states of the molecule are analyzed. The results are in good agreement with previous studies.
Citation - WoS: 23
Citation - Scopus: 24
An Investigation of Hydrogen Bonded Neutral B4hn (n=1-11) and Anionic B4h11^(-1) Clusters: Density Functional Study
(Elsevier Science Bv, 2007) Ozdogan, Cem; Guvenc, Ziya B.; Boyukata, Mustafa; 120207; 06.01. Bilgisayar Mühendisliği; 06. Mühendislik Fakültesi; 01. Çankaya Üniversitesi; 09. Rektörlük; 09.01. Ortak Dersler Bölümü
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 structural stability of 134, binding energy of the clusters, and also on the boron-hydrogen binding energy are investigated. Attention is also paid to the determination of energetically the most stable geometries of B4Hn (n = 1-11) boron hydrides, and to their isomers. The lower-lying electronic states of the B4Hn structures are investigated. In addition natural electron configurations of the most stable clusters and charge transfer between the atoms in the cluster are also analyzed. Furthermore, the stability of anionic form of B4H11(-1) cluster is examined. (c) 2006 Elsevier B.V. All rights reserved.
Citation - WoS: 11
Citation - Scopus: 10
Md Study of Energetics, Melting and Isomerization of Aluminum Microclusters
(Springer, 2006) Boyukata, Mustafa; Guvenc, Ziya B.; 06.01. Bilgisayar Mühendisliği; 06. Mühendislik Fakültesi; 01. Çankaya Üniversitesi
Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al(n), in the size range of n = 2 - 13. 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. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated.