Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory

2017 ◽  
Vol 1115 ◽  
pp. 169-174 ◽  
Author(s):  
Weimei Shi ◽  
Chao Lu ◽  
Shiqing Yang ◽  
Jianguo Deng
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Silicon Carbide Nanotubes ◽  
Doped Silicon ◽  
And Diffusion

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

2017 ◽  
Vol 896 ◽  
pp. 3-8
Author(s):  
Ke Jian Li ◽  
Hong Xia Liu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principle ◽  
Defect Level ◽  
Functional Theory ◽  
Vacancy Defects ◽  
First Principle Calculations ◽  
Silicon Carbide Nanotubes

Vacancy defects are common defects formed in the syntheses of silicon carbide nanotubes (SiCNTs) and seriously impact the electronic structures of the nanotubes. With first-principle calculations based on density functional theory (DFT), vacancy defective (6,2) SiCNTs are studied. Vacancies form a pair of fivefold and ninefold rings. Carbon vacancy introduces an occupied defect level near the top of the valence band and an unoccupied level in the conduction band. Three defect levels are found in the band gap of the SiCNT with a silicon vacancy. These results are helpful for investigations on SiCNT devices and sensors.

A DFT study on the interaction between glycine molecules/radicals and the (8, 0) SiCNT

2014 ◽  
Vol 16 (33) ◽  
pp. 17988-17997 ◽  
Author(s):  
Kefu Gao ◽  
Guanghui Chen ◽  
Di Wu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes ◽  
First Time ◽  
Radical Interaction

The geometrical structures, energetics and electronic properties of glycine molecules as well as dehydrogenated radical interaction with silicon carbide nanotubes (SiCNTs) are investigated based on density functional theory (DFT) for the first time.

A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59091-59099 ◽  
Author(s):  
Parisa Nematollahi ◽  
Mehdi D. Esrafili
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Nitrous Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
N2o Reduction ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes

In this work, we study the nitrous oxide (N2O) reduction by CO over zigzag (6,0) silicon carbide nanotubes (SiCNT) and nanosheets (SiCNS) by means of density functional theory calculations.

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