Ab-initio electron transport calculations of carbon based string structures

Sefaattin Tongay, R. T. Senger, S. Dag, S. Ciraci

Research output: Contribution to journalArticle

125 Citations (Scopus)

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.

Original languageEnglish (US)
JournalPhysical Review Letters
Volume93
Issue number13
DOIs
StatePublished - Sep 24 2004
Externally publishedYes

Fingerprint

strings
carbon
electrons
transport properties
ring structures
chemical properties
helices
pseudopotentials
flexibility
plane waves
physical properties
grids
mechanical properties
density functional theory
electronic structure
geometry
electronics
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Ab-initio electron transport calculations of carbon based string structures. / Tongay, Sefaattin; Senger, R. T.; Dag, S.; Ciraci, S.

In: Physical Review Letters, Vol. 93, No. 13, 24.09.2004.

Research output: Contribution to journalArticle

@article{982df79bd478491eb91850d415f3eac7,
title = "Ab-initio electron transport calculations of carbon based string structures",
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.",
author = "Sefaattin Tongay and Senger, {R. T.} and S. Dag and S. Ciraci",
year = "2004",
month = "9",
day = "24",
doi = "10.1103/PhysRevLett.93.136404",
language = "English (US)",
volume = "93",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "13",

}

TY - JOUR

T1 - Ab-initio electron transport calculations of carbon based string structures

AU - Tongay, Sefaattin

AU - Senger, R. T.

AU - Dag, S.

AU - Ciraci, S.

PY - 2004/9/24

Y1 - 2004/9/24

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=19644366873&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=19644366873&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.93.136404

DO - 10.1103/PhysRevLett.93.136404

M3 - Article

VL - 93

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 13

ER -