Investigation of ab initio density functional theory for determining structural and electronic properties of multi-wall beryllium monoxide nanotubes

2013 ◽  
Vol 88 (4) ◽  
pp. 381-384 ◽  
Author(s):  
Sh Valedbagi ◽  
J. Jalilian ◽  
S. M. Elahi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Beryllium Monoxide

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.

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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