STRUCTURAL AND ELECTRONIC PROPERTIES OF ONE DIMENSIONAL KxC60 CRYSTAL ENCAPSULATED IN CARBON NANOTUBE

The structural and electronic properties of potential one dimensional (1D) superconductor — K x C 60 chain encapsulated inside a single-walled carbon nanotube is studied using first principles calculations. The stoichiometry of K to C 60 of the 1D K x C 60 crystal can reach 9, in contrast to a maximal stoichiometry of 6 found in the K doped bulk fullerides. The K 4s electrons are completely ionized, and fill chiefly the C 60-derived bands in a nonrigid way. The density of states at the Fermi level of the encapsulated 1D K x C 60 crystal is comparable to that in K doped bulk fullerides.

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Structural and electronic properties of diazonium functionalized (4, 4) single walled carbon nanotube: anab initiostudy

Molecular Simulation ◽

10.1080/08927020601071773 ◽

2006 ◽

Vol 32 (15) ◽

pp. 1213-1217 ◽

Cited By ~ 2

Author(s):

A. J. Du ◽

S. C. Smith

Keyword(s):

Carbon Nanotube ◽

Electronic Properties ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Structural And Electronic Properties

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Single-walled carbon nanotube bundle under hydrostatic pressure studied by first-principles calculations

Physical Review B ◽

10.1103/physrevb.73.235403 ◽

2006 ◽

Vol 73 (23) ◽

Cited By ~ 25

Author(s):

Xiaoping Yang ◽

Gang Wu ◽

Jian Zhou ◽

Jinming Dong

Keyword(s):

Carbon Nanotube ◽

Hydrostatic Pressure ◽

First Principles ◽

First Principles Calculations ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Nanotube Bundle

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Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.05.003 ◽

2017 ◽

Vol 75 ◽

pp. 85-93 ◽

Cited By ~ 19

Author(s):

Mohd Asyadi Azam ◽

Farizul Muiz Alias ◽

Liew Weng Tack ◽

Raja Noor Amalina Raja Seman ◽

Mohamad Fariz Mohamad Taib

Keyword(s):

Carbon Nanotube ◽

Electronic Properties ◽

First Principles ◽

Gas Adsorption ◽

Adsorption Behaviour ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

First Principles Study ◽

Boron Doped

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Structural and electronic properties of defect and intramolecular junctions for single-walled carbon nanotube

physica status solidi (b) ◽

10.1002/pssb.200301906 ◽

2004 ◽

Vol 241 (1) ◽

pp. 127-133 ◽

Cited By ~ 6

Author(s):

Hong Liu ◽

Jiangwei Chen ◽

Huatong Yang

Keyword(s):

Carbon Nanotube ◽

Electronic Properties ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Structural And Electronic Properties

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Effects of n-Type Dopants on Electronic Properties in 4H-SiC

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.645-646.325 ◽

2015 ◽

Vol 645-646 ◽

pp. 325-329

Author(s):

Jin Long Tang ◽

Jun Nan Zhong ◽

Cai Wen

Keyword(s):

Band Structure ◽

Fermi Level ◽

Band Gap ◽

Electronic Properties ◽

Density Of States ◽

First Principles ◽

Electronic Structures ◽

Doping Concentration ◽

Impurity Level ◽

First Principles Calculations

Based on first-principles calculations, we have investigated atomic and electronic structures of 4H-SiC crystal doped by N, P and As elements as n-type dopants. We have obtained the bond lengths of the optimization system, as well as the impurity levels, the band structure and the density of states. The results show that the higher impurity level above the Fermi level is observed when 4H-SiC doped by N with concentration as 6.25% in these dopants, and the band gap of 4H-SiC decreases while the doping concentration or the atomic number of dopant increases.

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Structural and Electronic Properties of Sulfuric Acid-Doped Single-Walled Carbon Nanotube

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2010.1352 ◽

2010 ◽

Vol 7 (1) ◽

pp. 232-236 ◽

Cited By ~ 3

Author(s):

Ji Il Choi ◽

Seung Soon Jang

Keyword(s):

Sulfuric Acid ◽

Carbon Nanotube ◽

Electronic Properties ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Structural And Electronic Properties

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First principles calculations for electronic band structure of single-walled carbon nanotube under uniaxial strain

Surface Science ◽

10.1016/s0039-6028(02)01633-3 ◽

2002 ◽

Vol 514 (1-3) ◽

pp. 222-226 ◽

Cited By ~ 37

Author(s):

Takanori Ito ◽

Kazume Nishidate ◽

Mamoru Baba ◽

Masayuki Hasegawa

Keyword(s):

Carbon Nanotube ◽

Band Structure ◽

First Principles ◽

Electronic Band Structure ◽

Uniaxial Strain ◽

First Principles Calculations ◽

Electronic Band ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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An Investigation of Structural and Electronic Properties of Novel Cathode Material Li2MnP2O7 and its Delithiated Li2-xMnP2O7 (x=1,2): A First Principle Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1107.485 ◽

2015 ◽

Vol 1107 ◽

pp. 485-490

Author(s):

Mohd Sazwan Affendi Rasiman ◽

Fadhlul Wafi Badrudin ◽

Muhamad Kamil Yaakob ◽

M.F.M. Taib ◽

Ab Malik Marwan Ali ◽

...

Keyword(s):

Cathode Material ◽

Redox Potential ◽

Electronic Properties ◽

Density Of States ◽

First Principles ◽

First Principle ◽

First Principles Calculations ◽

Voltage Profile ◽

Potential Density ◽

Structural And Electronic Properties

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li2MnP2O7and possible delithiated Li2-xMnP2O7(x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li2MnP2O7.

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