First principle study on the bonding mechanism of nanoring structure Ga8As8
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics - Tập 34 - Trang 47-50 - 2005
Tóm tắt
The stable ring structure of Ga8As8 has been
found by the first principle calculations previously. Here we use
the full-potential linearized augmented plane wave (FP-LAPW)
method within the framework of the density functional approach to
investigate the electronic structure and bonding mechanism of the
ring structure. The stable and equilibrium ring structure is
confirmed again and the relationship between the nanoring
structure and the bulk materials is obtained by the comparison of
the density of states (DOS) and bonding charge density of the ring
structure with that of the bulk GaAs materials. The valence charge
density and the bonding charge density of the ring structure are
obtained, and then the bonding characteristics are analyzed. The
calculations reveal that the bonding of the ring structure of
Ga8As8 is with covalent bonding characteristic and in
the same time the homo-bond Ga-Ga in the side face of the ring
structure is found.
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