Single-molecular diodes based on opioid derivatives
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| 001 | 605511632 | ||
| 003 | CHVBK | ||
| 005 | 20210128100652.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2860-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2860-5 | ||
| 245 | 0 | 0 | |a Single-molecular diodes based on opioid derivatives |h [Elektronische Daten] |c [M. Siqueira, S. Corrêa, R. Gester, J. Del Nero, A. Neto] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Molecular electronics |2 nationallicence | |
| 690 | 7 | |a Rectifying diode |2 nationallicence | |
| 690 | 7 | |a Tunneling diode |2 nationallicence | |
| 690 | 7 | |a Electron transport |2 nationallicence | |
| 690 | 7 | |a Non-equilibrium Green's functions |2 nationallicence | |
| 690 | 7 | |a Opioids |2 nationallicence | |
| 700 | 1 | |a Siqueira |D M. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | |
| 700 | 1 | |a Corrêa |D S. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | |
| 700 | 1 | |a Gester |D R. |u Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, 68505-080, Marabá, PA, Brazil |4 aut | |
| 700 | 1 | |a Del Nero |D J. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | |
| 700 | 1 | |a Neto |D A. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2860-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2860-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Siqueira |D M. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Corrêa |D S. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gester |D R. |u Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, 68505-080, Marabá, PA, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Del Nero |D J. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Neto |D A. |u Departamento de Física, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||