Ab-initio molecular dynamics study of the stability and reactivity of C60

Kaoru Ohno; Yutaka Maruyama; Yoshiyuki Kawazoe

doi:10.1016/S0921-5093(96)10312-9

Ab-initio molecular dynamics study of the stability and reactivity of C₆₀

Kaoru Ohno, Yutaka Maruyama, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C₆₀ fullerene. The simulation reveals the following dynamic properties. The ideal C₆₀ with I_h symmetry and its C_2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C₆₀ (or its isomer) and C₂ at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.

Original language	English
Pages (from-to)	19-22
Number of pages	4
Journal	Materials Science and Engineering A
Volume	217-218
DOIs	https://doi.org/10.1016/S0921-5093(96)10312-9
Publication status	Published - 1996 Oct 30

Keywords

C
Molecular dynamics

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.1016/S0921-5093(96)10312-9

Cite this

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title = "Ab-initio molecular dynamics study of the stability and reactivity of C60",

abstract = "Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C60 fullerene. The simulation reveals the following dynamic properties. The ideal C60 with Ih symmetry and its C2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C60 (or its isomer) and C2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.",

keywords = "C, Molecular dynamics",

author = "Kaoru Ohno and Yutaka Maruyama and Yoshiyuki Kawazoe",

note = "Funding Information: This research has been supported in part by a grant-in-aid program for the area {\textquoteleft}carbon clusters{\textquoteright} by the Ministry of Education, Science and Culture. The authors would like to thank Professor Eiji Osawa for encouraging discussions and Dr Keivan Esfarjani for many helpful discussions. They are also grateful to the Materials Information Science Group of the Institute for Materials Research, Tohoku University, for their continuous support of the supercomputing facilities.",

year = "1996",

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doi = "10.1016/S0921-5093(96)10312-9",

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T1 - Ab-initio molecular dynamics study of the stability and reactivity of C60

AU - Ohno, Kaoru

AU - Maruyama, Yutaka

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: This research has been supported in part by a grant-in-aid program for the area ‘carbon clusters’ by the Ministry of Education, Science and Culture. The authors would like to thank Professor Eiji Osawa for encouraging discussions and Dr Keivan Esfarjani for many helpful discussions. They are also grateful to the Materials Information Science Group of the Institute for Materials Research, Tohoku University, for their continuous support of the supercomputing facilities.

PY - 1996/10/30

Y1 - 1996/10/30

N2 - Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C60 fullerene. The simulation reveals the following dynamic properties. The ideal C60 with Ih symmetry and its C2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C60 (or its isomer) and C2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.

AB - Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C60 fullerene. The simulation reveals the following dynamic properties. The ideal C60 with Ih symmetry and its C2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C60 (or its isomer) and C2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.

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