| Full text | |
| Author(s): |
Total Authors: 4
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| Affiliation: | [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
Total Affiliations: 3
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| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 16, n. 46, p. 25515-25522, 2014. |
| Web of Science Citations: | 15 |
| Abstract | |
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) | |
| FAPESP's process: | 13/09536-0 - Development and applications for reactive potentials in the study of molecular systems |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Support Opportunities: | Scholarships abroad - Research |