MECHANICAL PROPERTIES OF CHIRAL SILICON CARBIDE NANOTUBES UNDER HYDROGEN ADSORPTION: A MOLECULAR MECHANICS APPROACH

作者：Ansari R^*; Mirnezhad M; Rouhi H

来源：Nano, 2014, 9(4): 1450043.

DOI：10.1142/S179329201450043X

• Silicon carbide nanotube
• mechanical properties
• hydrogen adsorption
• molecular mechanics model
• density functional theory

This paper investigates the mechanical properties of hydrogenated silicon carbide nanotubes (H-SiCNTs) using a molecular mechanics model in conjunction with the density functional theory (DFT). Analytical expressions presented in this study can be employed for nanotubes with different chiralities. Four different positions of adsorptions are considered in this paper and it is shown that the most stable state happens when hydrogen atoms are adsorbed on silicon and carbon atoms at the two opposite sides of hexagonal phase of silicon carbide. This paper will contribute to future research on similar studies of H-SiCNTs in the specific area as the force constants used in the molecular mechanics models regarding the hydrogen adsorption are proposed. Also, the mechanical properties and atomic structure of hydrogenated silicon carbide ( H-SiC) sheet for different states of adsorption are determined using the DFT. The results for bending stiffness of H-SiC sheets indicate the isotropic behavior of these materials.

• 出版日期2014-6