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
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

Structural Stabilities and Electronic Structures of Ga Atomic Chains

doi: 10.1360/cjcp2006.19(3).219.4
Funds:  the National Natural Science Foundation of China (No.10374076) and the Natural Science Foundation of Fujian Province (No.E0320001).
  • Received Date: 2005-03-27
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structural Stabilities and Electronic Structures of Ga Atomic Chains

doi: 10.1360/cjcp2006.19(3).219.4
Funds:  the National Natural Science Foundation of China (No.10374076) and the Natural Science Foundation of Fujian Province (No.E0320001).

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.

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
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

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