caa a22 4500 605511632 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2860-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2860-5 Single-molecular diodes based on opioid derivatives [Elektronische Daten] [M. Siqueira, S. Corrêa, R. Gester, J. Del Nero, A. Neto] We propose an efficient single-molecule rectifier based on a derivative of opioid. Electron transport properties are investigated within the non-equilibrium Green's function formalism combined with density functional theory. The analysis of the current-voltage characteristics indicates obvious diode-like behavior. While heroin presents rectification coefficient R>1, indicating preferential electronic current from electron-donating to electron-withdrawing, 3 and 6-acetylmorphine and morphine exhibit contrary behavior, R<1. Our calculations indicate that the simple inclusion of acetyl groups modulate a range of devices, which varies from simple rectifying to resonant-tunneling diodes. In particular, the rectification rations for heroin diodes show microampere electron current with a maximum of rectification (R=9.1) at very low bias voltage of ∼0.6 V and (R=14.3)∼1.8 V with resistance varying between 0.4 and 1.5 M Ω. Once most of the current single-molecule diodes usually rectifies in nanoampere, are not stable over 1.0 V and present electrical resistance around 10 M. Molecular devices based on opioid derivatives are promising in molecular electronics. Springer-Verlag Berlin Heidelberg, 2015 Molecular electronics nationallicence Rectifying diode nationallicence Tunneling diode nationallicence Electron transport nationallicence Non-equilibrium Green's functions nationallicence Opioids nationallicence Siqueira M. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut Corrêa S. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut Gester R. Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, 68505-080, Marabá, PA, Brazil aut Del Nero J. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut Neto A. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2860-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2860-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Siqueira M. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Corrêa S. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Gester R. Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, 68505-080, Marabá, PA, Brazil aut NATIONALLICENCE 700 1- Del Nero J. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 700 1- Neto A. Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894