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Carbon nanobuds based on carbon nanotube caps: A first-principles study
- Publication Year :
- 2015
- Publisher :
- arXiv, 2015.
-
Abstract
- Based on density functional theory calculations, we here show that the formation of a fullerene C$_{60}$ carbon "nanobud" (CNB) on carbon nanotube (CNT) caps is energetically more favorable than that on CNT sidewalls. The dominant CNB formation mode for CNT caps is found to be the [2+2] cycloaddition reaction as in the conventional CNT sidewall case. However, it is identified to be exothermic in contrast to the endothermic reaction on CNT sidewalls. Computed reaction pathways further demonstrate that the formation (dissociation) barrier for the CNT cap-based CNB is slightly lower (significantly higher) than that of the CNT sidewall-based CNB, indicating an easier CNB formation as well as a higher structural stability. Additionally, performing matrix Green's function calculations, we study the charge transport properties of the CNB/metal electrode interfaces, and show that the C$_{60}$ bonding to the CNT cap or open end induces resonant transmissions near the Fermi level. It is also found that the good electronic linkage in the CNT cap-C$_{60}$ cycloaddition bonds results in the absence of quantum interference patterns, which contrasts the case of the CNB formed on an open-ended CNT that shows a Fano resonance profile.<br />Comment: 7 pages, 5 figures, to be published in Nanoscale
- Subjects :
- Exothermic reaction
Physics
Fullerene
Condensed Matter - Mesoscale and Nanoscale Physics
Fermi level
Fano resonance
FOS: Physical sciences
02 engineering and technology
Carbon nanotube
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Dissociation (chemistry)
0104 chemical sciences
law.invention
symbols.namesake
Carbon nanobud
law
Chemical physics
Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
symbols
General Materials Science
Density functional theory
0210 nano-technology
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....a0eb113aa00211066c415110a74879d3
- Full Text :
- https://doi.org/10.48550/arxiv.1512.08313