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Interference controls conductance in phthalocyanine molecular junctions

Abstract: We report an experimental and theoretical study of the single-molecule conductance of two separate families of regioisomeric phthalocyanine derivatives in which the binding groups are connected at opposite or at contiguous positions about the phthalocyanine moiety. We observe that compounds with the longest distance between the anchoring groups yield molecular junctions with a higher conductance compared to those with a shorter distance. We performed both density functional theory (DFT) and tight binding calculations to understand how interference effects explain the experimental results including the role of constructive and destructive quantum interference in five phthalocyanine derivatives.

 Fuente: Journal of Physical Chemistry C, 2021, 125(27), 15035-15043

 Editorial: American Chemical Society

 Fecha de publicación: 15/07/2021

 Nº de páginas: 9

 Tipo de publicación: Artículo de Revista

 DOI: 10.1021/acs.jpcc.1c03290

 ISSN: 1932-7447,1932-7455

 Proyecto español: MAT2017-88693-R

 Url de la publicación: https://doi.org/10.1021/acs.jpcc.1c03290

Autoría

GONZÁLEZ GALLEGO, MARÍA TERESA

ISMAEL, ALI K.

LEARY, EDMUND

RUBIO BOLLINGER, GABINO

GRACE, IAIN

GONZÁLEZ RODRÍGUEZ, DAVID

TORRES CEBADA, TOMÁS

LAMBERT, COLIN J.

AGRAÏT DE LA PUENTE, NICOLÁS