Electronic structure of single-walled carbon nanotube on metal surfaces by first principles calculations

2010 ◽  
Vol 8 (2) ◽  
pp. 564-566 ◽  
Author(s):  
Yoshiteru Takagi ◽  
Susumu Okada
Keyword(s):  
Electronic Structure ◽  
Carbon Nanotube ◽  
First Principles ◽  
Metal Surfaces ◽  
First Principles Calculations ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

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

2007 ◽  
Vol 21 (10) ◽  
pp. 1705-1714 ◽  
Author(s):  
WEI SONG ◽  
JING LU ◽  
ZHENGXIANG GAO ◽  
MING NI ◽  
LUNHUI GUAN ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principles Calculations ◽  
Single Walled Carbon Nanotube ◽  
One Dimensional ◽  
Single Walled Carbon ◽  
Structural And Electronic Properties

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.

First Principles Studies on the Interaction of a Hydrogen Atom with a Single-Walled Carbon Nanotube

2003 ◽  
Vol 42 (Part 1, No. 7B) ◽  
pp. 4626-4629 ◽  
Author(s):  
Yoshio Miura ◽  
Hideaki Kasai ◽  
Wilson Agerico Diño ◽  
Hiroshi Nakanishi ◽  
Tsuyoshi Sugimoto
Keyword(s):  
Carbon Nanotube ◽  
Hydrogen Atom ◽  
First Principles ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

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