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Constrained DFT for Molecular Junctions

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...

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Detalles Bibliográficos
Autores principales:	Zotti, Linda Angela, Dednam, Wynand, Lombardi, Enrico B., Palacios, Juan Jose
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9002544/ https://www.ncbi.nlm.nih.gov/pubmed/35407352 http://dx.doi.org/10.3390/nano12071234

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