The functionalization (adsorption) of graphene and carbon nanotubes (CNT) is investigated in the case of charge transfer between a functionalizing molecule (adatom) and a substrate (graphenes or CNT), and the first principles charge transfer calculations are briefly reviewed. It is shown that electrostatic dipoles caused by charge transfer describe the interaction between the adsorbed atoms or islands (clusters) at low concentration, that is, at the initial and intermediate stages of functionalization. It is shown that intercalated atoms in graphite, bi-, and tri-graphene can be described by the electrostatic quadrupoles, their magnitudes are found. The quadrupoles’ axes are perpendicular to the layers. On the surface of the CNT, the adsorbed nanocrystals (clusters) are described as electrostatic quadrupoles, their magnitudes are found. The quadrupoles’ axes are directed along the CNT. At long distances, the interaction energies and repulsion forces are calculated for the clusters. The results explain the experimentally found homogeneous distribution of the adsorbed particles and clusters.The functionalization (adsorption) of graphene and carbon nanotubes (CNT) is investigated in the case of charge transfer between a functionalizing molecule (adatom) and a substrate (graphenes or CNT), and the first principles charge transfer calculations are briefly reviewed. It is shown that electrostatic dipoles caused by charge transfer describe the interaction between the adsorbed atoms or islands (clusters) at low concentration, that is, at the initial and intermediate stages of functionalization. It is shown that intercalated atoms in graphite, bi-, and tri-graphene can be described by the electrostatic quadrupoles, their magnitudes are found. The quadrupoles’ axes are perpendicular to the layers. On the surface of the CNT, the adsorbed nanocrystals (clusters) are described as electrostatic quadrupoles, their magnitudes are found. The quadrupoles’ axes are directed along the CNT. At long distances, the interaction energies and repulsion forces are calculated for the clusters. The results explain the...

中文翻译：

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石墨烯和碳纳米管：吸附原子、岛、纳米晶体和嵌入剂作为相互作用的多极

石墨烯和碳纳米管 (CNT) 的功能化（吸附）在功能化分子（吸附原子）和基材（石墨烯或 CNT）之间的电荷转移情况下进行了研究，并简要回顾了电荷转移计算的第一原理。结果表明，由电荷转移引起的静电偶极子描述了低浓度下吸附原子或岛（簇）之间的相互作用，即在功能化的初始和中间阶段。结果表明，石墨、双石墨烯和三石墨烯中的插层原子可以用静电四极杆描述，并找到它们的大小。四极杆的轴垂直于层。在 CNT 表面，吸附的纳米晶体（簇）被描述为静电四极杆，它们的大小被发现。四极杆的轴沿 CNT 定向。在长距离处，计算簇的相互作用能和排斥力。结果解释了实验发现的吸附颗粒和簇的均匀分布。 在功能化分子（吸附原子）和基材（石墨烯或 CNT）之间的电荷转移情况下，研究了石墨烯和碳纳米管 (CNT) 的功能化（吸附） )，并简要回顾了第一性原理电荷转移计算。结果表明，由电荷转移引起的静电偶极子描述了低浓度下吸附原子或岛（簇）之间的相互作用，即在功能化的初始和中间阶段。结果表明，石墨中的插层原子，bi-，和三石墨烯可以用静电四极杆来描述，它们的大小被发现。四极杆的轴垂直于层。在 CNT 表面，吸附的纳米晶体（簇）被描述为静电四极杆，它们的大小被发现。四极杆的轴沿 CNT 定向。在长距离处，计算簇的相互作用能和排斥力。结果解释了...