Computer simulation of the properties and structure of crystalline 1,6-closo-carborane (С2B4)n

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Abstract

The structure and properties of a three-dimensional crystal consisting of 1,6-closo-carborane have been studied using quantum chemical methods with calculations in the approximation of functional density theory and the imposition of periodic boundary conditions. Calculations of the phonon energy spectrum and electronic band structure showed that the 3D crystal is structurally stable and belongs to an indirect gap semiconductor with a band gap of ~1.44 eV. The calculated parameters of mechanical properties showed that the hardness has the same values (21.8 GPa and 25.2 GPa) according to each method of theoretical evaluation of hardness, Young’s modulus is equal to 97.24 GPa and 242.90 GPa, respectively.

About the authors

S. А. Zaitsev

Southern Federal University

Author for correspondence.
Email: stzaycev@sfedu.ru

Research Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don

Yu. I. Zaitseva

Southern Federal University

Email: stzaycev@sfedu.ru

Research Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don

I. V. Getmanskiy

Southern Federal University

Email: stzaycev@sfedu.ru

Research Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don

R. М. Minyaev

Southern Federal University

Email: stzaycev@sfedu.ru

Research Institute of Physical and Organic Chemistry

Russian Federation, Rostov-on-Don

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