2011 Fiscal Year Final Research Report
Molecular dynamics study of optimum structure of metal nanoparticles for chirality control of nanotube
| Project/Area Number |
21686021
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Thermal engineering
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| Research Institution | The University of Tokyo |
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Principal Investigator |
SHIBUTA Yasushi 東京大学, 大学院・工学系研究科, 講師 (90401124)
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| Project Period (FY) |
2009 – 2011
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| Keywords | ナノチューブ・フラーレン / 分子動力学法 / ナノ材料 / 国際研究者交流:イギリス / ベルギー / フランス |
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| Research Abstract |
The effect of the orientational relationships(OR_s) between the graphite and the surface of catalytic metal nanoparticle on the chirality determination during growth process of single-walled carbon nanotubes(SWNT_s) is studied in this project. First, the interaction energy between graphene and nickel(111) surface with commensurate and incommensurate OR_s is examined. It is revealed that the hollow site structures, in which metal atoms are adjacent to hollow sites in graphene, give rise to global and local energy minima, respectively, whereas the interaction energy is almost constant for incommensurate structures. In addition, the cap structure of SWNT with definable chirality is obtained by hybrid molecular dynamics. Monte Carlo simulation.
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