Browsing by Subject "AB-Initio"

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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

Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Ziya B. (IOP Publishing Ltd, 2008-02)

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 ...
Ionization energies, Coulomb explosion, fragmentation, geometric, and electronic structures of multicharged boron clusters B-n (n=2-13)

Akman, Nurten; Taş, Murat; Özdoğan, Cem; Boustani, Ihsan (Amer Physical Soc, 2011-08-11)

Based on the ab initio quantum chemical methods, we have determined fragmentation channels, ionization energies, and the Coulomb explosion of multicharged boron clusters B-n (n = 2-13), where n is the cluster size. The ...

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