Browsing by Author "Boyukata, M."

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Citation - WoS: 8
Citation - Scopus: 9
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
(Iop Publishing Ltd, 2008) Boyukata, M.; Özdoğan, Cem; Ozdogan, C.; Guvenc, Z. B.; 120207; Ortak Dersler Bölümü
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 the distortion of the cage configurations of the boranes are assessed. The possible stable structures of BmHn(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B-m in the complexes are determined. For the series of B5Hn, B7Hn, and B9Hn major structural changes are observed.
Citation - WoS: 2
Citation - Scopus: 2
Lyapunov exponent as an indicator of phase transition in melting Pd-13 clusters
(Royal Swedish Acad Sciences, 2006) Kurt, E.; Boyukata, M.; Guvenc, Z. B.; 13410; 120207
In this study, the chaotic behaviour of Pd13 clusters is investigated in a wide total energy range. To identify interactions between atoms, the embedded atom potential is used in the computer simulation. Various analyses including power spectra, maximal Lyapunov exponents (lambda) and rms bond-length fluctuations (delta) are carried out to identify the characteristics of the system. As a result of these analyses, it is observed that Lyapunov spectra can clearly indicate the co-existence region for Pd-13 clusters and exponents have fixed values above a certain total energy value of the system. In addition, while the fast Fourier transforms give the existence of diffusive motion above the transitional region, the correlation dimension values exhibit a smooth character relevant to the total energies of the system.