Formation of atomic carbon chains from graphene nanoribbons

Autor(es)

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

Afiliação do(s) autor(es)

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

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

• Tipo de documento: Artigo Científico
• Fonte: Physical Review B; v. 81, n. 20, p. 201406, 2010.
• Citações Web of Science: 36

Resumo

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)

• Processo FAPESP: 05/59581-6 - Simulação e modelagem de nanoestruturas e materiais complexos
• Beneficiário: Adalberto Fazzio
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 08/10503-1 - Estudo teórico de nanofios metálicos monoatômicos
• Beneficiário: Edwin Hobi Junior
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado