Heteromolecules Based on Diamondene–Graphene Fragments Modified with Metals (Fe, Ni, Co)

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.