Ab-initio electron transport calculations of carbon based string structures
Date
2004Source Title
Physical Review Letters
Print ISSN
0031-9007
Publisher
American Physical Society
Volume
93
Issue
13
Pages
136404-1 - 136404-4
Language
English
Type
ArticleItem Usage Stats
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Abstract
The new stable structures of carbon-based strings and their unusual electronic transport properties were discussed. Total energy and electronic structure calculations using first principles pseudopotential plane wave method within density functional theory (DFT) and supercell geometries were also carried out. It was found that carbon chains were suitable for structural and chemical functionalizations because of their flexibility. These carbon chains also form stable ring, helix, grid and network structures. The results show that the double covalent bonding of carbon atoms underlies their unusual chemical, mechanical and transport properties and carbon chains can form stable string structures with impressive physical properties.
Keywords
Carbon nanotubesCrystal structure
Electric conductance
Electric insulators
Electrodes
Electronic structure
Fermi level
Green's function
Lattice vibrations
Metal insulator transition
Semiconductor junctions
Axial strength
Cohesive energy
Elastic stiffness
Molecular electronics
Strain energy
Electron transport properties