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arXiv 0810.4056cond-mat.mtrl-sci
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石墨烯:完美的纳米球囊

Graphene: a perfect nanoballoon

O. Leenaerts, B. Partoens, F. M. Peeters

摘要:

利用第一性原理密度泛函理论研究了氦原子在含缺陷的单层石墨烯中的穿透行为。由进入的氦原子引起的石墨烯层的弛豫对用于穿透的能垒的高度没有强烈的影响。对于有缺陷的石墨烯层,渗透势垒随着缺陷的尺寸呈指数下降,但它们仍然足够高,以至于需要非常大的缺陷来使石墨烯片可渗透小原子和分子。这使得石墨烯成为构建纳米笼和纳米膜的非常有前途的材料。

英文摘要:

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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