Role of the Binding Motifs in the Energy Level Alignment and Conductance of Amine-Gold Linked Molecular Junctions within DFT and DFT + Σ

We investigate, using density functional theory (DFT), the electronic and conducting properties of benzenediamine connected to gold electrodes via different tip structures. We examine a series of binding motifs to the electrodes and calculate the junction spectral properties. We consider corrections...

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Autors principals:	Enrique Montes, Héctor Vázquez
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2021-01-01
Col·lecció:	Applied Sciences
Matèries:	single molecule junctions metal/molecule interface energy level alignment density functional theory conductance electron transport
Accés en línia:	https://www.mdpi.com/2076-3417/11/2/802
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