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| Mechanical characters of compressed C{n} and endohedral M@C{60} fullerene molecules |
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| 南京航空航天大学航空宇航学院 |
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Cite this article:
;. Mechanical characters of compressed C{n} and endohedral M@C{60} fullerene molecules. Chin J Mater Res, 2004, 18(6): 647-653.
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Abstract By use of the molecular dynamics and quantum mechanics combined method (MD/QM method),
the mechanical properties of compressed C$_{n}$ ($n$=20, 60, 80, 180) and endohedral
$M$@C$_{60}$ ($M$=Na, Al, Fe) fullerene molecules are investigated. According to the
calculated results, differences of the mechanical properties of the compressed
C$_{20}$, C$_{60}$, C$_{80}$, C$_{180}$ and $M$@C$_{60}$ ($M$=Na, Al, Fe) are discussed
as well. The results show that, (1) compressed fullerene molecules take on outstanding
mechanical properties; (2) the bigger the magic number $n$ for an empty fullerene is,
the higher its load support capability $F_{\rm max}$ and stiffness are,
but the lower its invalidation strain $l_{\rm i}$ is; (3) all the $M$@C$_{60}$
molecules have higher support capability $F_{\rm max}$ and invalidation strain
$l_{\rm i}$ than empty C$_{60}$ molecule.
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Received: 30 December 2004
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