Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

2009 ◽  
Vol 42 (2) ◽  
pp. 172-175 ◽  
Author(s):  
Rostam Moradian ◽  
Somayeh Behzad ◽  
Raad Chegel
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes ◽  
Structural And Electronic Properties

STRUCTURAL AND ELECTRONIC PROPERTIES OF FINITE-LENGTH SINGLE-WALLED CARBON AND SILICON CARBIDE NANOTUBES: DFT STUDY

2013 ◽  
Vol 27 (29) ◽  
pp. 1350210 ◽  
Author(s):  
IGOR K. PETRUSHENKO ◽  
NIKOLAY A. IVANOV
Keyword(s):  
Silicon Carbide ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Silicon Carbide Nanotubes ◽  
Structural And Electronic Properties ◽  
Walled Carbon Nanotubes

This paper presents a systematical analysis of the structure and electronic properties of armchair single-walled carbon nanotubes (SWCNTs) as well as single-walled silicon carbide nanotubes ( SiCNTs ) by using density functional theory. The geometries of all species were optimized at the B3LYP level of theory using the SVP basis set. The different behavior of C – C bonds "parallel" and "perpendicular" to the nanotube axis has been found. The HOMO–LUMO energy gap, ionization potential, electron affinity, electronegativity and hardness of studied tubes were compared. The influence of both SWCNTs and SiCNTs lengths on their electronic properties has been analyzed.

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.

scholarly journals The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
Erkan Tetik ◽  
Faruk Karadağ ◽  
Muharrem Karaaslan ◽  
İbrahim Çömez
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Contour Lines ◽  
Structural And Electronic Properties

We examined the graphene and carbon nanotubes in 5 groups according to their structural and electronic properties by using ab initio density functional theory: zigzag (metallic and semiconducting), chiral (metallic and semiconducting), and armchair (metallic). We studied the structural and electronic properties of the 3D supercell graphene and isolated SWCNTs. So, we reported comprehensively the graphene and SWCNTs that consist of zigzag (6, 0) and (7, 0), chiral (6, 2) and (6, 3), and armchair (7, 7). We obtained the energy band graphics, band gaps, charge density, and density of state for these structures. We compared the band structure and density of state of graphene and SWCNTs and examined the effect of rolling for nanotubes. Finally, we investigated the charge density that consists of the 2D contour lines and 3D surface in the XY plane.

AB INITIO DENSITY FUNCTIONAL THEORY INVESTIGATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZnO BUNDLES

2010 ◽  
Vol 24 (31) ◽  
pp. 2997-3003 ◽  
Author(s):  
ALI FATHALIAN ◽  
ROSTAM MORADIAN ◽  
SHAHDOKHT SOHRABI SANI
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Nanotube Bundle

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (9, 0), zinc oxide zigzag nanotube ( ZnOZNT ) bundle. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of ZnONT bundle are demonstrated. Our results show that the inter-tube coupling leads to disappearance of the energy gap in semiconducting nanotube. We found that (9, 0) zigzag nanotube bundle has a metallic behavior.

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