Atomic and electronic structure of carbon strings
Date
2005Source Title
Journal of Physics Condensed Matter
Print ISSN
0953-8984
Publisher
IOP Publishing Ltd.
Volume
17
Issue
25
Pages
3823 - 3836
Language
English
Type
ArticleItem Usage Stats
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Abstract
This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular dynamics calculations. Infinite- and finite-length carbon chains exhibit unusual mechanical and electronic properties such as large cohesive energy, axial strength, high conductance, and overall structural stability even at high temperatures. They are suitable for structural and chemical functionalizations. Owing to their flexibility and reactivity they can form linear chain, ring, helix, two-dimensional rectangular and honeycomb grids, three-dimensional cubic networks, and tubular structures. Metal-semiconductor heterostructures and various quantum structures, such as multiple quantum wells and double-barrier resonant tunnelling structures, can be formed from the junctions of metallic carbon and semiconducting BN linear chains. Analysis of atomic and electronic structures of these periodic, finite, and doped structures reveals fundamentally and technologically interesting features, such as structural instabilities and chiral currents. The double covalent bonding of carbon atoms depicted through self-consistent charge density analysis underlies the chemical, mechanical, and electronic properties.
Keywords
Binding energyCarbon
Electric conductance
Electronic structure
Ground state
Heterojunctions
Nanostructured materials
Optimization
Polarization
Quantum theory
Resonance
Charge density
Linear chains
Metal-semiconductor heterostructures
Quantum structures
Atomic physics