화학공학소재연구정보센터
Chemical Physics Letters, Vol.660, 238-243, 2016
Structural prediction for scandium carbide monolayer sheet
A two-dimensional tetragonal scandium carbide monolayer sheet has been constructed and studied using density functional theory. The results show that the scandium carbide sheet is stable and exhibits a novel tetracoordinated quasiplanar structure, as favored by the hybridization between Sc-3d orbitals and C-2p orbitals. Calculations of the phonon dispersion as well as molecular dynamics simulations also demonstrate the structural stability of this scandium carbide monolayer sheet. Electronic properties show that the scandium carbide monolayer sheet is metallic and non-magnetic. (C) 2016 Elsevier B.V. All rights reserved.