Abstract

The era of the development of fundamentally new materials began with the discovery of graphene. Their unique properties already allow us to create many useful products in electronics, biomedicine, and other high-tech industries. However, the study of graphene and its derivatives is continuing. The mechanism of the formation of the graphene lattice and the state parameters of its individual atoms are still not fully understood. The reason for this is the fact that graphene itself cannot be obtained without laying carbon atoms on a surface with certain properties. However, in this case, the properties of graphene are substantially obscured by the properties of the surface itself. This study is devoted to the creation of a graphene model in the form of a lattice of hydrogen-like carbon atoms. In this case, we use a modification of the Brandt–Kitagawa approach with shielded ions that we proposed earlier. In the cold lattice approximation, this model assumes that the three valence atoms oriented along the bond lines belong to the ion shield. And only one valence electron determines the ground state of the lattice atom and the inhomogeneous angular distribution of its field.

中文翻译：

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石墨烯晶格中类似氢的碳原子基态的自洽计算

摘要

从根本上开发新材料的时代始于石墨烯的发现。它们的独特性能已经使我们能够在电子，生物医学和其他高科技行业中创造出许多有用的产品。然而，石墨烯及其衍生物的研究仍在继续。石墨烯晶格的形成机理及其单个原子的状态参数仍未完全理解。其原因是这样的事实，即不将碳原子置于具有某些性质的表面上就无法获得石墨烯本身。然而，在这种情况下，表面本身的性质基本上使石墨烯的性质模糊。这项研究致力于创建类氢原子碳原子形式的石墨烯模型。在这种情况下，我们使用了我们先前提出的带有屏蔽离子的Brandt–Kitagawa方法的一种修改形式。在冷晶格近似中，该模型假设沿键合线取向的三个价原子属于离子屏蔽层。而且只有一个价电子确定晶格原子的基态及其场的不均匀角分布。