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First-principles study of O-BN: A sp3-bonding boron nitride allotrope J. Appl. Phys. 112, 053518 (2012) Morphology dependence of radial elasticity in multiwalled boron nitride nanotubes Appl. Phys. Lett. 101, 103109 (2012) Enhanced Raman scattering and photoluminescence of Bi3.25La0.75Ti3O12 nanotube arrays for optical and ferroelectric multifunctional applications Appl. Phys. Lett. 101, 081903 (2012) First-principles study of hydrogenated carbon nanotubes: A promising route for bilayer graphene nanoribbons For C-Ga systems, a classical potential is developed to describe the interaction between C and Ga atoms. By using this potential, we study the stabilities of the Ga nanowires with different phases encapsulated in a carbon nanotube ͑CNT͒. Simulations show that the encapsulated ␤-Ga and ␥-Ga nanowires are more stable than the ␣-Ga nanowire in the CNT. Moreover, we find that such relative stabilities are mainly originated from the size effect of the Ga nanowires and the influence of the CNT. With performing molecular dynamics simulation at finite temperatures, the linear thermal expansion coefficient of an encapsulated Ga nanowire is predicted to be 1.38ϫ 10 −4 K −1 , being very close to the bulk value. The obtained stabilities as well as the thermal expansion feature of the concerned Ga nanowires are all consistent with experimental observations.

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