Fullerenes generated from porous structures

Autor(es)

Paupitz, Ricardo ^[1] ; Junkermeier, Chad E. ^[2] ; van Duin, Adri C. T. ^[2] ; Branicio, Paulo S. ^[3]

Afiliação do(s) autor(es)

^[1] Univ Estadual Paulista, IGCE, Dept Fis, BR-13506900 Rio Claro, SP - Brazil

^[2] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 - USA

^[3] Inst High Performance Comp, Singapore 138632 - Singapore

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 16, n. 46, p. 25515-25522, 2014.
• Citações Web of Science: 15

Resumo

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structural properties of these molecules. Our calculations predict that these structures can be stable up to temperatures of 2500 K. The atomization energies of carbon structures are predicted to be in the range of 0.45 eV per atom to 12.11 eV per atom (values relative to the C60 fullerene), while the hexagonal boron nitride analogues have atomization energies between -0.17 eV per atom and 12.01 eV per atom (compared to the B12N12 fullerene). Due to their high porosity, these structures may be good candidates for gas storage and/or molecular encapsulation. (AU)

• Processo FAPESP: 13/09536-0 - Aplicações e desenvolvimento de potenciais reativos para o estudo de sistemas moleculares
• Beneficiário: Ricardo Paupitz Barbosa dos Santos
• Modalidade de apoio: Bolsas no Exterior - Pesquisa