Ab-initio investigation of lithium adsorption on short carbon nanotubes considering effects of the tube length

This paper presents atight bindingandab initiostudy of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities. The calculations performed using thetight bindingapproach show the existence of quasi-degenerate orbitals located around the Fermi level, thus suggesting the importance of high-qualityab initiomethods, capable of a correct description of the nondynamical correlation. Such approaches (Complete Active Space SCF and Multireference Perturbation Theory calculations) were used in order to get accurate ground and nearest excited-state energies, along with the corresponding spin multiplicities.

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Ab Initio Modeling of the Mechanical Properties of Carbon Nanotubes Using Gaussian

52nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference ◽

10.2514/6.2011-1919 ◽

2011 ◽

Cited By ~ 1

Author(s):

Joe Hoffman

Keyword(s):

Mechanical Properties ◽

Carbon Nanotubes ◽

Ab Initio ◽

Ab Initio Modeling

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Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism

10.1063/1.3587023 ◽

2011 ◽

Author(s):

Aarti Srirangarajan ◽

Mousumi Upadhyay Kahaly ◽

Abdul Manaf Hashim ◽

Vijay K. Arora

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Gas Sensing ◽

Topological Defects ◽

Single Walled Carbon Nanotubes ◽

Ab Initio Study ◽

Single Walled Carbon ◽

Sensing Mechanism ◽

Walled Carbon Nanotubes

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Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: Diameter- and registration-dependent atomic configurations and electronic properties

Journal of Applied Physics ◽

10.1063/1.2400404 ◽

2006 ◽

Vol 100 (12) ◽

pp. 124304 ◽

Cited By ~ 19

Author(s):

Salvador Barraza-Lopez ◽

Peter M Albrecht ◽

Nichols A. Romero ◽

Karl Hess

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Electronic Properties ◽

Ab Initio Study ◽

Surface Diameter

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STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

International Journal of Modern Physics C ◽

10.1142/s0129183100000158 ◽

2000 ◽

Vol 11 (01) ◽

pp. 175-182 ◽

Cited By ~ 15

Author(s):

ŞAKIR ERKOÇ

Keyword(s):

Carbon Nanotubes ◽

Electronic Properties ◽

Molecular Mechanics ◽

Density Of States ◽

Linear Dependence ◽

The Other ◽

Tube Length ◽

Single Wall Carbon Nanotubes ◽

Tube Size ◽

Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

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