Morphologies and Related Electronic Properties of Carbon Nanotubes

1998 ◽  
Vol 13 (9) ◽  
pp. 2368-2379 ◽  
Author(s):  
J-C. Charlier
Keyword(s):  
Carbon Nanotubes ◽  
Solid State ◽  
Structural Optimization ◽  
Ab Initio ◽  
Electronic Properties ◽  
Graphene Sheet ◽  
Electronic Structures ◽  
Tight Binding ◽  
Electronic States

The electronic structures of different morphologies of carbon nanotubes are investigated within either tight-binding or ab initio frameworks. After a brief description of the electronic properties of the “perfect” rolled-up graphene sheet, nanotubes containing pentagon-heptagon pairs, tips (hemispherical caps), sp3-like lines responsible for polygonization, multishell and solid-state packings (bundles) are studied in order to point out the influence of such defects on the electronic states of the “perfect” cylinders. Most of the time, a structural optimization was performed on the atomic topology, prior to the calculation of the electronic properties. Connections with experimental facts are indicated as frequently as possible.

Graphyne nanotubes: New Families of Carbon Nanotubes

2002 ◽  
Vol 739 ◽  
Author(s):  
Vitor R. Coluci ◽  
Scheila F. Braga ◽  
Sergio B. Legoas ◽  
Douglas S. Galvão ◽  
Ray H. Baughman
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Single Walled Nanotubes ◽  
Density Functional Methods ◽  
Functional Methods

ABSTRACTFundamentally new families of carbon single walled nanotubes are proposed. These nanotubes, called graphynes, result from the elongation of covalent interconnections of graphite-based nanotubes by the introduction of yne groups. Similarly to ordinary nanotubes, armchair, zig-zag, and chiral graphyne nanotubes are possible. We present here results for the electronic properties of graphyne based tubes obtained from tight-binding and ab initio density functional methods.

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

2018 ◽  
Vol 20 (1) ◽  
pp. 232-237 ◽  
Author(s):  
Yingqian Chen ◽  
Johann Lüder ◽  
Man-Fai Ng ◽  
Michael Sullivan ◽  
Sergei Manzhos
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Cathode Materials ◽  
Density Functional ◽  
Large Scale ◽  
Tight Binding ◽  
Sodium Ion ◽  
Discharge Process ◽  
Sodium Ion Batteries

We present the first large-scale ab initio simulation of the discharge process of polymeric cathode materials for electrochemical batteries in solid state.

ELECTRONIC STATES OF NANOSTRUCTURES OF CURVED GRAPHITIC CARBON CAGES

1996 ◽  
Vol 03 (01) ◽  
pp. 835-842 ◽  
Author(s):  
M. TSUKADA ◽  
K. AKAGI ◽  
R. TAMURA ◽  
S. IHARA
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Systematic Study ◽  
Tight Binding ◽  
Electronic States ◽  
Graphitic Carbon ◽  
Graphitic Layer ◽  
Binding Models ◽  
Structure Of Carbon Nanotubes

Electronic structure of carbon nanotubes with cap and that of the helically coiled nanotubes are studied by the simple tight-binding models. The method of the development map is used for a systematic study of the electronic states. Several remarkable features of these cage structures are found and the relation to the topological disorders due to the disclination centers is discussed, which are inherent to the curved graphitic layer.

PSEUDOPOTENTIAL INVESTIGATION OF ELECTRONIC PROPERTIES OF C54- AND C49-TiSi2

2006 ◽  
Vol 20 (07) ◽  
pp. 343-351 ◽  
Author(s):  
TAO WANG ◽  
JI-AN CHEN ◽  
XING LING ◽  
YONG-BING DAI ◽  
QING-YUAN DAI
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Solid State Reaction ◽  
Growth Stage ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The letter casts some light on the structural, elastic and electronic properties of C49- and C54-TiSi 2, using an ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). An intrinsic advantage in the growth stage for C49 phase might explain its kinetically favored phenomena in a solid-state reaction.

A type of novel Weyl semimetal candidate: layered transition metal monochalcogenides Mo2XY (X, Y = S, Se, Te, X ≠ Y)

Nanoscale ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 4602-4611 ◽  
Author(s):  
Lijun Meng ◽  
Yizhi Li ◽  
Jiafang Wu ◽  
LingLing Zhao ◽  
Jianxin Zhong
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Properties ◽  
Tight Binding ◽  
Weyl Semimetal ◽  
Tight Binding Method ◽  
Layered Transition Metal ◽  
Strain Modulation

Based on ab initio calculations and the Wannier-based tight-binding method, we studied the topological electronic properties and strain modulation of transition metal monochalcogenides (TMM) Mo2XY (X, Y = S, Se, Te, X ≠ Y).

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