| Title: |
Single-Molecule Transport of Fullerene-Based Curcuminoids |
| Authors: |
Dulić, Diana; Rates, Alfredo; Castro, Edison; Labra Muñoz, Jacqueline; Aravena, Daniel; Etcheverry Berríos, Álvaro; Riba López, Daniel; Ruiz, Eliseo; Aliaga Alcalde, Nuria; Soler, Mònica; Echegoyen, Luis; Zant, Herre S. J. van der |
| Contributors: |
European Commission; Comisión Nacional de Investigación Científica y Tecnológica (Chile); Ministerio de Ciencia, Innovación y Universidades (España); Generalitat de Catalunya; Ministerio de Economía y Competitividad (España); European Research Council; National Science Foundation (US) |
| Publisher Information: |
American Chemical Society |
| Publication Year: |
2020 |
| Subject Terms: |
info; geo |
| Description: |
We present experimental and theoretical studies of single-molecule conductance through nonplanar fullerocurcuminoid molecular dyads in ambient conditions using the mechanically controllable break junction technique. We show that molecular dyads with bare fullerenes form configurations with conductance features related to different transport channels within the molecules, as identified with filtering and clustering methods. The primary channel corresponds to charge transport through the methylthio-terminated backbone. Additional low-conductance channels involve one backbone side and the fullerene. In fullerenes with four additional equatorial diethyl malonate groups attached to them, the latter transport pathway is blocked. Density functional theory calculations corroborate the experimental observations. In combination with nonequilibrium green functions, the conductance values of the fullerocurcuminoid backbones are found to be similar to those of a planar curcuminoid molecule without a fullerene attached. In the nonplanar fullerocurcuminoid systems, the highest-conductance peak occurs partly through space, compensating for the charge delocalization loss present in the curcuminoid system. ; Financial support from the European Commission (COST Action MOLSPIN CA15128 and EU RISE (DAFNEOX) project SEP-210165479) is gratefully acknowledged. The work at the University of Chile was supported by Fondecyt Regular Project 1181080 (D.D.), Fondecyt Regular Project 1161775 (M.S.), Fondecyt Regular Project 1170524 (D.A.), and Fondequip EQM140055 and EQM180009 (D.D). Powered@NLHPC: this research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). E.R. acknowledges MICIIN for grant PGC2018-093863-B-C21 and the Maria de Maeztu Excellence grant MDM-2017-0767, for the computer resources, technical expertise, and assistance provided by the Barcelona Supercomputing Centre and CSUC and to the Generalitat de Catalunya for an ICREA Academia award and grant 2017SGR1289. H.S.J.v.d.Z. acknowledges support . |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| Relation: |
http://hdl.handle.net/10261/200772 |
| Availability: |
http://hdl.handle.net/10261/200772 |
| Rights: |
undefined |
| Accession Number: |
edsbas.46F28FD0 |
| Database: |
BASE |