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物理学报. 2008, 57(10): 6526-6530.
doi: 10.7498/aps.57.6526.
碳纳米管中α-Ga和β-Ga纳米线相对稳定性的理论研究
- 收稿日期: 2008-04-10
- 修回日期: 2008-05-12
- 刊出日期: 2008-05-05
English Abstract
Theoretical study on the relative stability of α-Ga and β-Ga nanowires in carbon nanotubes
- Received Date:
10 April 2008
- Accepted Date:
12 May 2008
- Published Online:
05 May 2008
Abstract: The stabilities of the gallium nanowires filled in carbon nanotubes (CNTs) have been studied using density functional theory (DFT). The results show that whether in CNTs or in free space, β-Ga nanowires with large sizes are more stable than α-Ga ones. By analyzing the average energies of gallium nanowires as well as the binding energies between gallium nanowires and CNTs, the reasons why not α-Ga but β-Ga is experimentally observed in CNTs are revealed.
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Keywords:
- carbon nanotube /
- nanowire /
- density functional theory
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