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Abstract <p>Extending the investigation of the ‘graphite-to-diamond’ G2D-like changes of carbon crystal systems implying 2D planar trigonal C(<i>sp</i><sup>2</sup>)-like paving to 3D tetrahedral <i>sp</i><sup>3</sup>-like, to 3D trigonal → tetrahedral transformation, original body centered tetragonal BCT C<sub>20</sub> allotrope with <b>dia</b> (diamond) topology was devised from crystal chemistry rationale and demonstrated to behave like diamond for all the physical properties: cohesive, mechanical, dynamical and thermal. The investigations were based on crystal chemistry rationale and first principles investigations within the Density Functional theory with comparisons to available experimental observations. A holistic assessment of the results let assign BCT C<sub>20</sub> a “pseudo-diamond” label.</p>

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Body Center Tetragonal Pseudo-Diamond C20: Crystal Chemistry and First Principles Investigations of Physical Properties

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • Samir F. Matar

摘要

Abstract

Extending the investigation of the ‘graphite-to-diamond’ G2D-like changes of carbon crystal systems implying 2D planar trigonal C(sp2)-like paving to 3D tetrahedral sp3-like, to 3D trigonal → tetrahedral transformation, original body centered tetragonal BCT C20 allotrope with dia (diamond) topology was devised from crystal chemistry rationale and demonstrated to behave like diamond for all the physical properties: cohesive, mechanical, dynamical and thermal. The investigations were based on crystal chemistry rationale and first principles investigations within the Density Functional theory with comparisons to available experimental observations. A holistic assessment of the results let assign BCT C20 a “pseudo-diamond” label.