Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1620-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1620-z | ||
| 245 | 0 | 0 | |a Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers |h [Elektronische Daten] |c [Nicolás Ramos-Berdullas, Ana Graña, Marcos Mandado] |
| 520 | 3 | |a It is well recognized that chemical properties such as aromaticity influence strongly the transport of electrons within a molecule. Since these properties are calculated from equilibrium wave functions, methods relying on equilibrium electronic distributions to determine the electron transport, such as those stemmed from the energy-time uncertainty relation, may be suitable to connect chemical concepts and electron transport. Here, we explore the relation of molecular conductance with the electric response and aromatic stabilization of molecular junctions formed with chains of polybenzenoid units attached to gold atoms through unsaturated methylene carbons. We have found that voltage dependence of conductance stems from the amount of electrons promoted by the electric potential from occupied to virtual molecular orbitals. We also show that aromaticity assists the electron transport when it arises from resonant polarized structures. Otherwise, aromaticity decreases electron transport as reported in previous theoretical and experimental works. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Molecular conductors |2 nationallicence | |
| 690 | 7 | |a Electron transport |2 nationallicence | |
| 690 | 7 | |a Aromaticity |2 nationallicence | |
| 690 | 7 | |a Quantum chemistry |2 nationallicence | |
| 700 | 1 | |a Ramos-Berdullas |D Nicolás |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | |
| 700 | 1 | |a Graña |D Ana |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | |
| 700 | 1 | |a Mandado |D Marcos |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-13 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1620-z |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/s00214-015-1620-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ramos-Berdullas |D Nicolás |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Graña |D Ana |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mandado |D Marcos |u Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310, Vigo, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-13 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||