Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes
dc.contributor.author | Fallaque, Joel | |
dc.contributor.author | Rodríguez-González, Sandra | |
dc.contributor.author | Martín, Fernando | |
dc.contributor.author | Díaz Blanco, Cristina | |
dc.date.accessioned | 2024-01-09T15:13:52Z | |
dc.date.available | 2024-01-09T15:13:52Z | |
dc.date.issued | 2022 | |
dc.description.abstract | In view of the development and the importance that the studies of conductance through molecular junctions is acquiring, robust, reliable and easy-to-use theoretical tools are the most required. Here, we present an efficient implementation of the self-energy correction to density functional theory non-equilibrium Green functions method for TRANSIESTA package. We have assessed the validity of our implementation using as benchmark systems a family of acene complexes with increasing number of aromatic rings and several anchoring groups. Our theoretical results show an excellent agreement with experimentally available measurements assuring the robustness and accuracy of our implementation. | |
dc.description.department | Depto. de Química Física | |
dc.description.faculty | Fac. de Ciencias Químicas | |
dc.description.refereed | TRUE | |
dc.description.sponsorship | Ministerio de Ciencia e Innovación (España) | |
dc.description.status | pub | |
dc.identifier.citation | Fallaque, Joel G., et al. «Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes». Journal of Physics: Condensed Matter, vol. 34, n.o 43, octubre de 2022, p. 435901. https://doi.org/10.1088/1361-648X/ac89c4. | |
dc.identifier.doi | 10.1088/1361-648x/ac89c4 | |
dc.identifier.essn | 1361-648X | |
dc.identifier.issn | 0953-8984 | |
dc.identifier.officialurl | https://doi.org/10.1088/1361-648X/ac89c4 | |
dc.identifier.uri | https://hdl.handle.net/20.500.14352/92075 | |
dc.issue.number | 43 | |
dc.journal.title | Journal of physics: Condensed Matter | |
dc.language.iso | eng | |
dc.page.initial | 435901 | |
dc.publisher | Institute of Physics | |
dc.relation.projectID | PID2019-10 5458RB-I00 | |
dc.relation.projectID | PID2019- 10 6732GB-I00 | |
dc.relation.projectID | SEV-2016-0686 | |
dc.relation.projectID | CEX2018- 000 805-M | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | en |
dc.rights.accessRights | open access | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.subject.cdu | 544 | |
dc.subject.keyword | Conductance | |
dc.subject.keyword | DFT+sigma | |
dc.subject.keyword | Acenes | |
dc.subject.keyword | Molecular junctions | |
dc.subject.ucm | Ciencias | |
dc.subject.unesco | 22 Física | |
dc.title | Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes | |
dc.type | journal article | |
dc.type.hasVersion | AM | |
dc.volume.number | 34 | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 340a9e67-3487-41f5-a6e1-fbd2be739b26 | |
relation.isAuthorOfPublication.latestForDiscovery | 340a9e67-3487-41f5-a6e1-fbd2be739b26 |
Download
Original bundle
1 - 1 of 1