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首页> 外文期刊>Physical review >Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes
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Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes

机译：密度泛函理论中的分子间相互作用：在碳纳米管和富勒烯中的应用

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摘要

A theoretical study of weak interactions in graphitic materials such as carbon nanotubes (CNTs), fullerenes, and graphene is presented here. Based on a localized orbital density-functional theory formalism, our treatment which has already been applied for graphene-graphene interaction describes independently the weak chemical as well as the van der Waals interactions with high accuracy. The weak chemical interaction is described in the frame of the linear combination of atomic orbital S2 model based on a weak overlap expansion, and the van der Waals interaction is treated in the dipolar approximation, taking into account virtual transitions of high energy. This formalism is applied here to the case of lateral interaction between CNTs, C_(60) dimers, adsorption of C_(60) on graphene and CNT, and encapsulation of C_(60) and CNT. The power law of the interaction is analyzed, and useful parameters such as C_6 coefficients and an exponential model for the "chemical" interaction are extracted. Beyond the study of graphitic materials, this work opens interesting perspectives in the analysis of weakly bonded metal/organics interfaces.
机译：本文介绍了石墨材料（如碳纳米管（CNT），富勒烯和石墨烯）中弱相互作用的理论研究。基于局部轨道密度泛函理论形式主义，我们已经用于石墨烯-石墨烯相互作用的处理方法独立地描述了弱化学物质以及范德华相互作用的高精度。在基于弱重叠扩展的原子轨道S2模型的线性组合的框架中描述了弱化学相互作用，并考虑了高能的虚拟跃迁，以偶极近似法处理了范德华相互作用。这种形式在这里适用于CNT，C_（60）二聚体之间的横向相互作用，C_（60）在石墨烯和CNT上的吸附以及C_（60）和CNT的封装之间的情况。分析了相互作用的幂定律，并提取了有用的参数，例如C_6系数和“化学”相互作用的指数模型。除了研究石墨材料之外，这项工作还为分析弱结合的金属/有机物界面开辟了有趣的视角。

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