Adsorption of Pyrene on Carbon Nanotube:Energetics and Dynamics
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- HU Chunping
- Department of Physics, Tokyo University of Science
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- SHIMADA Megumi
- Department of Physics, Tokyo University of Science
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- OKAMOTO Hiroshi
- Research Laboratories, DENSO CORPORATION
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- HIJIKATA Yoshimasa
- Research Laboratories, DENSO CORPORATION
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- WATANABE Kazuyuki
- Department of Physics, Tokyo University of Science
Bibliographic Information
- Other Title
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- カーボンナノチューブへのピレン吸着:エナジェティクスとダイナミクス
- カーボンナノチューブ エ ノ ピレン キュウチャク : エナジェティクス ト ダイナミクス
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Abstract
We studied the adsorption and dynamical behavior of pyrene molecules on single-wall carbon nanotubes (CNT), using both first-principles density functional theory (DFT) and classical molecular dynamics methods. For the energetics, the van der Waals corrected DFT-D2 method was used to determine the stable adsorption sites and adsorption energies. In the (6,6) CNT/pyrene system, the adsorption energy was determined to be 0.73 eV by DFT-D2, in comparison to the result of 0.46 eV within local density approximation. This has shown that it is hard to peel pyrene from CNT at room temperatures. On the other hand, finite-temperature nonequilibrium molecular dynamics simulation has revealed that following the temperature gradient the pyrene molecule can readily move along the CNT sidewall, indicating that it is plausible to peel pyrene when it has moved to the end of the CNT. We have also studied the effect of pyrene adsorption on the thermal conductivity of CNT.
Journal
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- Hyomen Kagaku
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Hyomen Kagaku 35 (7), 340-344, 2014
The Surface Science Society of Japan
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Details 詳細情報について
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- CRID
- 1390001206459679744
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- NII Article ID
- 130004486905
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- NII Book ID
- AN00334149
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- ISSN
- 18814743
- 03885321
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- NDL BIB ID
- 025638529
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- Text Lang
- ja
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed