Abstract

Cohesive energies, energy-volume equations of states EOS, electron localization ELF maps, elastic constants, and band structures are reported based on DFT calculations for original octacarbon C8 three dimensional 3D and two-dimensional 2D chemical systems based on density functional theory calculations. Specifically, tetragonal C8 is identified cohesive with hardness close to experimentally identified cubic Ia-3 C8; both exhibiting comparable hardness to diamond. Also, isoelectronic and isostructural B4N4 is calculated with a slightly lower hardness due to the ionocovalent B-N bonding. 2D-C8 (C12C26) on the other side is proposed with interpenetrating two carbon hexagonal substructures, C1 and C2, identified from energy calculations in a ferromagnetic ground state; this constitutes an original result in so far that p-magnetism is unusual. Electronic band structures analysis identifies insulating behaviors for 3D C8 and B4N4 while 2D-C8 (C12C26) is characterized by different bands for magnetic carbon substructure (C1) from non-magnetic semi-conducting honeycomb-like C26 layers. These latter observations let propose spin chemistry perspectives once such multilayered carbon 2D compounds are grown as stand-alone or on selected substrates as thin or thick films.

Keywords: DFT; Hard and Soft Materials; Dimensionality; Magnetism

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Citation

Citation: Samir F Matar. "New 3D and 2D Octa Carbon C8 and Isoelectronic B4N4 Having Peculiar Mechanical and Magnetic Properties, from First Principles".Acta Scientific Applied Physics 1.1 (2020): 15-22.

Copyright

Copyright: © 2020 Samir F Matar. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.