Bilgisayar Mühendisliği Bölümü Yayın Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12416/253
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Article Citation - WoS: 31Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters: Bn (n=13-20)(Chinese Physical Soc, 2009) Ozdogan, Cem; Guvenc, Ziya B.; Atis, MuratBoron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical., ring, dome-like, shell, capsule, and so on, i.e., it can take almost any shape. Therefore, a deep understanding of the physical and chemical properties becomes important in boron cluster chemistry. Electronic and geometric structures, total and binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, chemical bondings and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of neutral B-n (n=13-20) clusters have been investigated by, density functional theory (DFT), B3LYP with 6-311++G(d,p) basis set. Furthermore, the first and the second energy differences are used to obtain the most stable sizes. We have observed that almost all physical properties are size dependent, and double-ring tubular form of B-20 has the highest binding energy per atom. The icosahedral structure with an inside atom is found as impossible as a stable structure for the size thirteen. This structure transforms to an open-cage form. The structural transition from two-dimensional to three-dimensional is found at the size of 20 and consistent with the literature. The calculated charges by the Mulliken analysis show that there is a symmetry pattern with respect to the x-z and y-z planes for the charge distributions. The unusual planar stability of the boron clusters may be explained by the delocalized pi and sigma bonding characteristic together with the existence of the multicentered bonding. The results have been compared to available studies in the literature.Article Citation - WoS: 23Citation - Scopus: 24An Investigation of Hydrogen Bonded Neutral B4hn (n=1-11) and Anionic B4h11<sup>(-1)</Sup> Clusters: Density Functional Study(Elsevier Science Bv, 2007) Ozdogan, Cem; Guvenc, Ziya B.; Boyukata, MustafaIn 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.