2024/05/01 by S. A. Zaitsev, С. А. Зайцев, Yu. I. Zaitseva +3
Engineering · Medicine · Physics and Astronomy · #Advanced materials and composites #Boron Compounds in Chemistry #Nuclear Physics and Applications
paper · doi:10.1134/s0036023624600175
crossref issued 2024/05/01 · crossref published 2024/05/01 · crossref published-print 2024/05/01 · openalex publication_date 2024/05/01 · crossref published-online 2024/08/09 · crossref created 2024/08/09 · openalex created_date 2025/10/10 · crossref deposited 2026/04/04 · crossref indexed 2026/07/29 · openalex updated_date 2026/07/31
Abstract― The structure and properties of a three-dimensional crystal consisting of 1,6-closo-carborane have been studied using quantum chemical 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 have 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 and 25.2 GPa) according to each method of theoretical evaluation of hardness; Young’s modulus is equal to 97.24 and 242.90 GPa, respectively.