Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption

作者：Ansari R^*; Mirnezhad M; Hosseinzadeh M

来源：Journal of Molecular Modeling, 2015, 21(3): 51.

DOI：10.1007/s00894-015-2607-3

• Density functional theory
• Mechanical properties
• Molecular mechanics model
• Oxygenated silicon carbide sheet
• Oxygenated silicon carbide nanotubes

In this paper, the mechanical properties of fully oxygenated silicon carbide nanotubes (O-2-SiCNTs) are explored using a molecular mechanics model joined with the density functional theory (DFT). The closed-form analytical expressions suggested in this study can easily be adapted for nanotubes with different chiralities. The force constants of molecular mechanics model proposed herein are derived through DFT within a generalized gradient approximation. Moreover, the mechanical properties of fully oxygenated silicon carbide (O-2-SiC) sheet are evaluated for the case that the oxygen atoms are adsorbed on one side of the SiC sheet. According to the results obtained for the bending stiffness of O-2-SiC sheet, one can conclude that the O-2-SiC sheet has isotropic characteristics.

• 出版日期2015-3