Constrained DFT for Molecular Junctions
Entity
UAM. Departamento de Física de la Materia CondensadaPublisher
MDPIDate
2022-04-06Citation
10.3390/nano12071234
Nanomaterials 12.7 (2022): 1234
ISSN
2079-4991DOI
10.3390/nano12071234Funded by
We thank the Spanish MINECO for the “María de Maeztu” Programme for Units of Excellence in R&D (grant No. CEX2018-000805-M). L.A.Z. thanks financial support from the Universidad Autónoma de Madrid and the Comunidad de Madrid (grant No. SI3/PJI/2021-00191). J.J.P. acknowledges financial support from Spanish MICINN through Grant No. PID2019- 109539GBC43, the Comunidad Autónoma de Madrid through the Nanomag COST-CM Program (Grant No. S2018/NMT-4321) and the Generalitat Valenciana through Programa Prometeo/2021/01Project
Gobierno de España. PID2019-109539GBC43; Comunidad de Madrid. S2018/NMT-4321/Nanomag COST-CMSubjects
molecular electronics; constrained density functional theory; benzenediamine; FísicaRights
© 2022.The Author(s)Abstract
We have explored the use of constrained density functional theory (cDFT) for molecular
junctions based on benzenediamine. By elongating the junction, we observe that the energy gap
between the ionization potential and the electronic affinity increases with the stretching distance. This
is consistent with the trend expected from the electrostatic screening. A more detailed analysis shows
how this influences the charge distribution of both the individual metal layers and the molecular
atoms. Overall, our work shows that constrained DFT is a powerful tool for studying screening
effects in molecular junctions
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Google Scholar:Zotti, Linda Ángela
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Dednam, W.
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Lombardi, E. B.
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Palacios Burgos, Juan José
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