title: Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption.
abstract: In this paper, the mechanical properties of fully oxygenated silicon carbide nanotubes (O2-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 (O2-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 O2-SiC sheet, one can conclude that the O2-SiC sheet has isotropic characteristics.
authors.affiliation: Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran, r_ansari@guilan.ac.ir.
authors.forename: R
authors.initials: R
authors.lastname: Ansari
authors.forename: M
authors.initials: M
authors.lastname: Mirnezhad
authors.forename: M
authors.initials: M
authors.lastname: Hosseinzadeh
mesh_terms: D000327:Adsorption; D017554:Carbon Compounds, Inorganic / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D043942:Nanotubes / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D017655:Silicon Compounds / Q000737:chemistry*
chemical_list: D017554:Carbon Compounds, Inorganic; D017655:Silicon Compounds; D010100:Oxygen; C022088:silicon carbide