Abstract

We describe a model of a stable, metal-modified heteromolecule based on a hybrid of diamondene and graphene containing hydrogen atoms for the stabilization of sp³ bonds. Hydrogen atoms were replaced by atoms of carbide-forming metals (Fe, Co, Ni). After the replacement of H atoms by Fe, Co, and Ni atoms in the initial heteromolecule and optimization of its geometry, it turned out that the resulting structure was stable. This result leads to the conclusion that metal atoms can be useful in the synthesis of diamondene and diamond.

中文翻译：

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基于金属（Fe，Ni，Co）修饰的Diamondene-Graphene片段的杂分子

摘要

我们描述了一种稳定的，金属修饰的杂分子模型，该模型基于金刚石烯和含氢原子的石墨烯的杂化物，用于sp ³键的稳定化。氢原子被形成碳化物的金属（Fe，Co，Ni）取代。最初的杂分子中的Fe，Co和Ni原子取代了H原子并优化了几何形状后，结果表明所得结构是稳定的。该结果得出结论，金属原子可用于合成烯和金刚石。