Effects of different electrodes and substituent groups on molecular switching
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2257-5
Abstract: We investigate the electronic transport properties of hydroxychalcone and flavanone molecules sandwiched between zigzag-edge or armchair-edge graphene electrodes using density functional theory and non-equilibrium Green’s function. The substitutions of electron-donating –NH2 and electron-withdrawing group –NO2… read more here.
Keywords: electrodes substituent; different electrodes; substituent groups; molecular switching ... See more keywords
Design of catalysts by different substituent groups to the “cut g-C3N4” single layer
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.07.016
Abstract: Abstract Graphitic carbon nitride has been wildly studied as a kind of promising photocatalysts for hydrogen evolution. However, it has a low intrinsic activity. Herein, we designed new periodic structures “cut g-C3N4”, and adding the… read more here.
Keywords: hydrogen evolution; design catalysts; catalysts different; substituent groups ... See more keywords