巴克球在内外压作用下的行为
Behaviour of a Bucky-ball under Internal and External Pressures
摘要：
我们研究的C60分子在很高的内部或外部压力下使用Tersoff以及Brenner电位的行为。因此，我们估计的临界内部和外部压力，导致其不稳定。我们还计算了该分子在几种压力下保持稳定的拉伸力常数和体积模量。在零压力下的这些估算值与以前的计算值非常吻合。我们还观察到，在高压下，Tersoff势参数的有限值给出了物理上可接受的结果，与碳系统通常采用的零值相反。
英文摘要：
We study the behaviour of the C60 molecule under very high internal or external pressure using Tersoff as well as Brenner potentials. As a result, we estimate the critical internal and external pressures that lead to its instability. We also calculate stretching force constant and bulk modulus of this molecule at several pressures under which the molecule remains stable. The values of these estimated here at zero pressure agree closely with those obtained in earlier calculations. We also observe that at high pressures, a finite value of parameter of Tersoff potential gives physically acceptable results in contrast to its value zero, which is usually taken for the carbon systems.
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