Change search
ReferencesLink to record
Permanent link

Direct link
Multidecker Bis(benzene)chromium: Opportunities for Design of Rigid and Highly Flexible Molecular Wires
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
Show others and affiliations
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 3, 785-790 p.Article in journal (Refereed) Published
Abstract [en]

On the basis of density functional theory calculations, we have designed three classes of multidecker bis(benzene)chromium molecular wires with -(arene-chromium(0)-arene)- sandwich complexes as monomer units. The arene fragments of the wires are either [2.2]paracyclophane (class-1), biphenylene (class-2), or biphenyl (class-3) compounds with two strongly coupled benzene rings. The wires are rigid (class-1) or highly flexible (class-3), and they are realistic synthetic targets as the bonding at each Cr-(0) atom satisfies the 18-electron rule. The Cr-(0) atoms couple strongly with the arene units giving a "quasi-band" that stems from the highest occupied molecular orbital (HOMO) of the monomers, a HOMO sub-band in which the orbitals are highly delocalized indicating metal/pi-conjugation. Moreover, the HOMO energies are close to the Fermi energy of the metal electrodes used (Zn(111)), and therefore, injected electrons can easily tunnel through the wires. The metal of the electrodes was selected so that its Fermi level is located slightly above the HOMO energies of the wires. High conductivity and very slow decay of conductance with increased length are found for all three wire classes, making them suitable for molecular electronics applications. Class-2 and class-3 wires display high conformational flexibilities and, simultaneously, only modest conformational dependence of the conductance. These wires therefore function as molecular electrical cords, i.e., molecules which are easily twisted and coiled and for which the conductance displays only modest conformational dependence.

Place, publisher, year, edition, pages
2011. Vol. 115, no 3, 785-790 p.
Keyword [en]
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-31337DOI: 10.1021/jp109782qISI: 000286306700027ScopusID: 2-s2.0-78751672839OAI: diva2:404573
Swedish Research Council
QC 20110317Available from: 2011-03-17 Created: 2011-03-14 Last updated: 2011-03-17Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Jiang, JunLuo, Yi
By organisation
Theoretical Chemistry
In the same journal
The Journal of Physical Chemistry C
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 64 hits
ReferencesLink to record
Permanent link

Direct link