Theoretical study of chemisorption of hydrogen atoms on (5, 5) silicon carbide nanotubes with and without Stone-Wales defects

2016 ◽  
Vol 1093 ◽  
pp. 67-72 ◽  
Author(s):  
Fuwei Zhang ◽  
Donglai Wang
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Hydrogen Atoms ◽  
Silicon Carbide Nanotubes

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

NANO ◽  
2014 ◽  
Vol 09 (04) ◽  
pp. 1450043 ◽  
Author(s):  
R. ANSARI ◽  
M. MIRNEZHAD ◽  
H. ROUHI
Keyword(s):  
Mechanical Properties ◽  
Silicon Carbide ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Stable State ◽  
Future Research ◽  
Hydrogen Atoms ◽  
Hydrogenated Silicon ◽  
Silicon Carbide Nanotubes

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.

Theoretical study of intrinsic defects in cubic silicon carbide 3C -SiC

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Peter A. Schultz ◽  
Renee M. Van Ginhoven ◽  
Arthur H. Edwards
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Intrinsic Defects ◽  
Cubic Silicon Carbide

Where Are the Hydrogen Atoms in [(η5-C5H5)(PH3)2W(H2SiMe2)]+? A Theoretical Study

2004 ◽  
Vol 23 (12) ◽  
pp. 2944-2948 ◽  
Author(s):  
Krishna K. Pandey ◽  
Matthias Lein ◽  
Gernot Frenking
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms
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