$Ab$-$initio$ Electron Transport Calculations of Carbon Based String Structures

$A b$ - $i n i t i o$ Electron Transport Calculations of Carbon Based String Structures

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

Phys. Rev. Lett. 93, 136404 – Published 23 September 2004

Abstract

First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Because of their flexibility and reactivity, carbon chains are suitable for structural and chemical functionalizations; they also form stable ring, helix, grid, and network structures. Analysis of electronic conductance of various infinite, finite, and doped string structures reveal fundamental and technologically interesting features. Changes in doping and geometry give rise to dramatic variations in conductance. In even-numbered linear chains, strain induces a substantial decrease of conductance. The double covalent bonding of carbon atoms underlies their unusual chemical, mechanical, and transport properties.