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首页> 外文期刊>Physical review >Formation of multiwall fullerenes from nanodiamonds studied by atomistic simulations
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Formation of multiwall fullerenes from nanodiamonds studied by atomistic simulations

机译：通过原子模拟研究从纳米金刚石形成多壁富勒烯

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摘要

The high-temperature annealing of nanodiamonds with sizes typical of ultradisperse diamonds is studied with atomistic simulations using a recent and accurate classical reactive potential. At 3000 K, the complete transformation of the particles into carbon onions made of five to seven concentric fullerenes occurs according to a three-step mechanism: (ⅰ) formation of two to three graphitic shells at the surface, (ⅱ) transformation of the diamond core into an amorphous sp~2 carbon, and (ⅲ) reorganization of the core into concentric fullerene layers. At lower temperatures, the transformation stops at step (ⅰ) and the final structure is made of a diamond core surrounded by a few fullerene shells. The analysis of the internal pressure of the diamond core reveals that this state is metastable.
机译：使用最近且精确的经典反应势，通过原子模拟研究了纳米金刚石的高温退火（具有超分散金刚石的典型尺寸）。在3000 K时，根据三步机理将颗粒完全转变为由五到七个同心富勒烯制成的碳洋葱：（ⅰ）在表面形成两到三个石墨壳，（ⅱ）金刚石转变核变成无定形的sp〜2碳，和（ⅲ）将核重组为同心的富勒烯层。在较低温度下，转变在步骤（ⅰ）停止，最终结构由被几个富勒烯壳包围的金刚石核制成。对金刚石芯的内部压力的分析表明，该状态是亚稳态的。

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