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Tricarbon: two novel ultra-hard metallic carbon allotropes from first-principle calculations
Samir F. Matar, Jean Etourneau, Vladimir L. Solozhenko
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and…
Equations of state of new boron-rich selenides BSe and BSe
Kirill A. Cherednichenko, Yann Le Godec, Vladimir L. Solozhenko
Two novel of boron-rich selenides, orthorhombic BSe and rhombohedral BSe, have been recently synthesized at high pressure - high temperature conditions. Room-temperature…
High-pressure synthesis of boron-rich chalcogenides B12S and B12Se
Kirill A. Cherednichenko, Vladimir A. Mukhanov, Aleksandr Kalinko +1
Two boron-rich chalcogenides B12S and B12Se isostructural to α-rhombohedral boron were synthesized by chemical reaction of the elements at high-pressure - high-temperature conditio…
Crystal chemistry and ab initio investigations of ultra-hard dense rhombohedral carbon and boron nitride
Samir F. Matar, Vladimir L. Solozhenko
Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN (or hexagonal h-B3N3), are derived from rhombohedral 3R graphite based on original crystal c…
Ultra-hard rhombohedral carbon from crystal chemistry rationale and first principles
Samir F. Matar, Vladimir L. Solozhenko
A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the de…
Crystal chemistry and ab initio prediction of ultra-hard rhombohedral B2N2 and BC2N
Samir F. Matar, Vladimir L. Solozhenko
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D t…