期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 22, 页码 8111-8115出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40696a
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资金
- Romanian CNCSIS-UEFISCSU [PN-II-ID-PCE-2011-3-0346]
- PCSS (Poznan, Poland) [133]
Carbon nanotube junctions can be modeled by fullerene spanning or by using some operations on map. They can self-assemble into more complex structures, such as finite or infinite high genera multi-tori. Four junctions of tetrahedral and octahedral symmetry, covered by patches consisting only of hexagons, were designed. Their stability is discussed in terms of total energy, evaluated at Hartree-Fock (HF) level of theory, HOMO-LUMO gap, strain energy, HOMA index of aromaticity and the Kekule structure count. Vibrational spectra of these junctions are given as well. A new multi-toroidal structure, of octahedral symmetry, is presented for the first time. The study on topology of the multi-tori herein designed revealed the relation of these structures with the genus of their embedding surface.
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