压力诱导C $_{60}$富勒烯向非晶金刚石结构转变的分子动力学模拟
Molecular dynamics simulation for pressure-induced structural transition from C$_{60}$ fullerene into amorphous diamond
摘要：
采用恒压方案和N阶电子结构计算方法，采用半经验紧束缚分子动力学模拟，研究了fcc C $_{60}$富勒烯在冲击压缩和快速淬灭条件下的压致结构转变.首先，对C $_{60}$的非晶化过程进行了论证。模拟结果表明，在淬火后制备的材料中，剩余的悬挂键对物理性质有很大的影响，例如，密度和费米能级处的带隙的存在。我们进一步研究了短程有序的形成，观察到的非晶金刚石。为了形成非晶金刚石相，sp $^2$的键合状态必须转变为sp $^3$的键合状态。转变过程受到外部压力、温度或氢存在的严重影响。与石墨中的压力诱导结构转变进行了比较，并对这些碳晶体的差异进行了简要讨论。
英文摘要：
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method of the order N electronic structure calculation. At first, the process of the amorphization of C$_{60}$ is demonstrated. The simulated results indicated that, in the material fabricated after the quenching, the remaining dangling bonds have a large influence on physical properties, such as, the density and the presence of the band gap at the Fermi level. We have furthermore studied the formation of the short-range order, observed as amorphous diamond. In order to form the amorphous diamond phase, the bonding state of sp$^2$ must be turned into that of sp$^3$. The transition process is seriously influenced from the the external pressure, the temperature, or the presence of hydrogen. The comparison to the pressure-induced structural transition in the graphite is also executed and a brief discussion on the difference in those carbon crystals is given.
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