Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Structure and stability of a tetragonal diamond-like layer: first-principle calculations

V.A. Greshnyakov, E.A. Belenkov

Chelyabinsk State University

DOI: 0.26456/pcascnn/2020.12.405

Original article

Abstract: Using the density functional theory method, a theoretical study of a novel layered DL4-8 polymorph of diamond, consisting of two polymerized tetragonal graphene L4-8 layers, was performed. It was established that the new diamond-like layer has a two-dimensional tetragonal lattice with the parameter a = b = 0,3822 nm and a thickness of 0,1599 nm. The calculated surface density and band gap of this layer are 0,109 μg/cm2 and 2,63 eV, respectively. The new DL4-8 layer must be stable up to at least  K. It was also found that the  layer can be obtained by strong uniaxial compression of two graphene L4-8 layers at a pressure of 29,6 GPa.

Keywords: graphene, diamond-like layer, ab initio calculations, crystal structure, phase transitions

  • Vladimir A. Greshnyakov – Ph. D., Assistant Professor of Condensed Matter Physics Department, Chelyabinsk State University
  • Evgeny A. Belenkov – , Chelyabinsk State University

Reference:

Greshnyakov, V.A. Structure and stability of a tetragonal diamond-like layer: first-principle calculations / V.A. Greshnyakov, E.A. Belenkov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2020. — I. 12. — P. 405-414. DOI: 0.26456/pcascnn/2020.12.405. (In Russian).

Full article (in Russian): download PDF file

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