C60 Dynamics inside SiC Nanotubes: a MD Simulation Study

Publish Year: 1389
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

MIAUCHEMISTRY01_130

تاریخ نمایه سازی: 18 اسفند 1397

Abstract:

We present a Molecular Dynamics study of the C60 mobility and dynamics inside (10, 10) single-wall silicon-carbide nanotubes [1-2]. The thermodynamic behavior was simulated and the intermolecular interactions are described by a van der Waals potential while the intra-molecular interactions are described by an empirical Tersoff-Brenner potential for the C60 and nanotubes system [3]. We also calculate the self diffusion of center of mass of C60 inside silicon-carbide nanotubes. One of the important problems that we can consider is the determination of the encapsulation energy and the oscillatory frequency of C60 after calculating the equilibrium position of a C60 inside the nanotube. Then it is considered the collision process of the penetrating C60 into the silicon-carbide nanotube and its interaction with the C60. In addition, we investigate if the encapsulating process is exothermic or endothermic. Also, our results can be compared with the other previous work on C60 encapsulated inside boron-nitride and carbon nanotubes at same thermodynamics conditions.

Authors

S. Taheri

Islamic Azad University Abhar Branch, Abhar, Iran

Z. Ahadi

Islamic Azad University Abhar Branch, Abhar, Iran

M. Shadman

Faculty of Chemistry, Zanajn University, Zanjan, Iran