A density functional theory study of the one-dimensional alane

被引：7

作者：

Cui, Yan-Hong ^{[1
]}

Wang, Jian-Guo ^{[1
]}

Xu, W. ^{[2
]}

机构：

[1] Zhejiang Univ Technol, State Key Lab Breeding Base Green Chem Synth Tech, Coll Chem Engn & Mat Sci, Hangzhou 310032, Zhejiang, Peoples R China

[2] Tongji Univ, Sch Mat Sci & Engn, Shanghai 200092, Peoples R China

来源：

NANOTECHNOLOGY | 2010年 / 21卷 / 02期

关键词：

TI-DOPED NAALH4; CRYSTAL-STRUCTURE; ALUMINUM-HYDRIDE; HYDROGEN; SPECTROSCOPY; ALH3; DECOMPOSITION; POLYMORPHS; DESORPTION; STABILITY;

D O I：

10.1088/0957-4484/21/2/025702

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The AlH1-6, Al2H1-7, Al3H1-9, AlmH3m (m = 4-10), and the periodic helical structure of the one-dimensional (1D) alane are studied by means of density functional theory calculations. The helical isolated structure is more stable than those in the corresponding cyclic and other geometries. A new periodic 1D helical alane structure is predicted for the first time. The stability of this periodic 1D helical alane structure has been confirmed by its large average binding energy based on AlH3, large energy gap of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the typically double helical pi-orbital which parallels its bone structure.

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页数：5

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