The Stabilities Of Gallium Nanowires With Different Phases Encapsulated In A Carbon Nanotube

摘要

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 (CNT). Simulations show that the encapsulated β-Ga and γ-Ga nanowires are more stable than the α-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 1.38 × 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.