Eur. Phys. J. D 34, 47-50 (2005)
https://doi.org/10.1140/epjd/e2005-00116-7

First principle study on the bonding mechanism of nanoring structure Ga₈As₈

National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, 500 Yu-Tian Road, Shanghai 200083, P.R. China

Corresponding author: ^a xschen@mail.sitp.ac.cn

Received: 6 September 2004
Published online: 13 July 2005

Abstract

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.