Taoufik Sakhraoui a František Karlický opublikovali nový článek!

Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method Odkaz zde: https://doi.org/10.1039/D3CP05665A Abstrakt: We employed the recently developed density functional tight binding (DFTB) method’s Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXene, namely three types…