The DFT calculation suggests

"Tuning the electronic and magnetic properties of MgO monolayer by nonmetal doping: A first-principles investigation" suggests an effective approach to tune the electronic and magnetic properties of the pristine and doped MgO monolayer by simply controlling the dopant concentration and distance between dopants, which may be helpful for the applications in optoelectronic and spintronic nanodevices.

21p lieuyeuyeu18 23-12-2022 5 4   Download

Characterization results show that N-doped TiO2 samples have a broader absorption spectrum and a higher antibacterial efficiency against E. coli than pure samples. The DFT calculation suggests that nitrogen ion doping induces the formation of new states closed to the valence band leading to a narrowing of the band gap and a great improvement in photocatalytic activity in the visible light region of the doped material.

8p tamynhan8 04-11-2020 7 1   Download

DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions.

8p tocectocec 25-05-2020 12 1   Download