Nano, Volume 09, Issue 04, June 2014.
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. An attempt has been made to study the mechanical properties of SiC nanotubes subjected to hydrogen adsorption. To this end, a combination of molecular mechanics and DFT is utilized. The nanotubes are considered to be armchair, zigzag and chiral. Also, four different states of adsorptions are considered. One of the main features is obtaining force constants used in the molecular mechanics models of H-SiCNTs. In addition, the mechanical properties and atomic structure of H-SiC nanosheet for different positions of adsorption are predicted based on DFT calculations.
R. ANSARI et al
Click for full article
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. An attempt has been made to study the mechanical properties of SiC nanotubes subjected to hydrogen adsorption. To this end, a combination of molecular mechanics and DFT is utilized. The nanotubes are considered to be armchair, zigzag and chiral. Also, four different states of adsorptions are considered. One of the main features is obtaining force constants used in the molecular mechanics models of H-SiCNTs. In addition, the mechanical properties and atomic structure of H-SiC nanosheet for different positions of adsorption are predicted based on DFT calculations.
R. ANSARI et al
Click for full article
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