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Conductance through Carbosilane Cage Compounds: A Computational Investigation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden .
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2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 42, 21692-21699 p.Article in journal (Refereed) Published
Abstract [en]

Silicon is still the dominating material in microelectronics, yet primarily conjugated hydrocarbons are investigated in the field of single-molecule electronics even though linear oligosilanes are a-conjugated. A drawback with the latter is their high conformational flexibility which strongly affects conductance. Here we report on a first principles density functional theory investigation of a series of rigid [2.2.2]bicyclic carbosilanes with 3, 2, 1, or 0 disilanylene bridges, providing all-silicon paths for charge transport. It is explored if these paths can be seen as independent and equivalent current paths acting as parallel resistors. For high conductance through the carbosilanes they need to be anchored to the gold electrodes via groups that are matched with the a-conjugated paths of the oligosilane cage segment, and we find that silyl (SiH3) groups are better matched than thiophenol groups. Even for the carbosilane with three disilanylene bridges we find that the most transmitting conductance channel is not equally distributed on the three parallel bridges. In addition, there is significant communication between the various pathways, which results in destructive interference lowering the conductance. Taken together, the different disilanylene bridges in the cage compounds do not act as parallel resistors.

Place, publisher, year, edition, pages
2013. Vol. 117, no 42, 21692-21699 p.
Keyword [en]
Alkylsilane-Based Monolayers, Ultraviolet Properties, Silicon, Gold, Spectra, Surface, Approximation, Oligosilanes, Polysilanes, Trisilane
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-136503DOI: 10.1021/jp407485nISI: 000326260000008ScopusID: 2-s2.0-84886707430OAI: diva2:677393
Swedish Research CouncilSwedish Energy AgencySwedish Foundation for Strategic Research

QC 20131209

Available from: 2013-12-09 Created: 2013-12-05 Last updated: 2013-12-09Bibliographically approved

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Ahuja, Rajeev
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