Showing 2024Show all
3 papers · 1 filter
cond-mat.mtrl-sci2024
From layered 2D carbon to 3D tetrahedral original allotropes C12 and C18 with physical properties related to diamond: Crystal chemistry and DFT investigations
Samir F. Matar
Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on o…
cond-mat.mtrl-sci2024
DFT investigation of novel cubic carbon allotrope, yne-C
Samir F Matar
Novel cubic allotrope yne-C with sp/sp carbon hybridizations is devised based on crystal chemistry and computations of the ground structure and the energy-dependent…
cond-mat.mtrl-sci2024
Superhard lon C5 and derived carbon nitrides: C4N and C2N2. Crystal chemistry and first principles DFT studies
Samir F Matar
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used…