Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c06198
Abstract: This is a longish, theoretical paper dealing with the molecular conductance of H2 and π-stacked ethylene. At different levels of theory ranging from single-determinant to multi-reference, from open... read more here.
Keywords: diradical character; mechanical control; molecular conductance; control molecular ... See more keywords
Increased Molecular Conductance in Oligo[n]phenylene Wires by Thermally Enhanced Dihedral Planarization.
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.2c01549
Abstract: Coherent tunneling electron transport through molecular wires has been theoretically established as a temperature-independent process. Although several experimental studies have shown counter examples, robust models to describe this temperature dependence have not been thoroughly developed.… read more here.
Keywords: conductance oligo; conductance; increased molecular; temperature ... See more keywords
Nonexponential Length Dependence of Molecular Conductance in Acene-Based Molecular Wires.
Sign Up to like & getrecommendations! Published in 2021 at "ACS sensors"
DOI: 10.1021/acssensors.0c02049
Abstract: In the nonresonant regime, molecular conductance decays exponentially with distance, limiting the fabrication of efficient molecular semiconductors at the nanoscale. In this work, we calculate the conductance of a series of acene derivatives connected to… read more here.
Keywords: length; acene; molecular conductance; conductance ... See more keywords
Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
Sign Up to like & getrecommendations! Published in 2023 at "Nanoscale"
DOI: 10.1039/d3nr01034a
Abstract: The quantum circuit rule (QCR) allows estimation of the conductance of molecular junctions, electrode|X-bridge-Y|electrode, by considering the molecule as a series of independent scattering regions associated with the anchor groups (X, Y) and bridge, provided… read more here.
Keywords: exploring relationships; anchor groups; conductance; molecular conductance ... See more keywords