Formation of atomic carbon chains from graphene nanoribbons

Author(s)

Hobi, Jr., Edwin ^[1] ; Pontes, Renato B. ^[1] ; Fazzio, A. ^[1] ; da Silva, Antonio J. R. ^{[1, 2]}

Affiliation

^[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo - Brazil

^[2] Lab Nacl Luz Sincrotron, BR-13083970 Campinas, SP - Brazil

• Document type: Journal article
• Source: Physical Review B; v. 81, n. 20, p. 201406, 2010.
• Web of Science Citations: 36

Abstract

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes. (AU)

• FAPESP's process: 05/59581-6 - Simulation and modeling of nanostructures and complex materials
• Grantee: Adalberto Fazzio
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 08/10503-1 - Theoretical studies of monoatomic metallic nanowires
• Grantee: Edwin Hobi Junior
• Support Opportunities: Scholarships in Brazil - Post-Doctoral