Structural Stabilities and Electronic Structures of Ga Atomic Chains
- Received Date: 2005-03-27
Abstract: The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.
|Citation:||Shun-qing Wu, Guo-zhen Chen, Zi-zhong Zhu. Structural Stabilities and Electronic Structures of Ga Atomic Chains[J]. Chinese Journal of Chemical Physics , 2006, 19(3): 219-220. doi: 10.1360/cjcp2006.19(3).219.4|