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Tuning Electron Transport through Functionalized C20H10 Molecular
Junctions

Author(s):

Laura Zoppi, Andrea Ferretti, Kim K. Baldridge

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Volume:

11

Pages

4900–4910

DOI:

10.1021/acs.jctc.5b00592

Abstract:

First-principles methodology based on density functional
theory (DFT) is used to investigate charge transport phenomena in molecular
junctions, with the central active molecular element based on corannulene,
C20H10, assembled between two carbon nanotubes (CNT). A number of key
factors associated with the design of the molecular nanojunction are shown to
have an impact on electron transport to varying degrees, including (I) the
composition of the spacer linking the leads to the active element, (II) the
composition of the active molecule element, (III) the sensor capabilities of the
active element, and (IV) the response of the junction to an external electric
field. This study demonstrates the ability to integrate molecular electronic
functionality into electronic nanocircuits and provides novel insight into the
design of new types of molecular-based devices by revealing the relationship
between charge transport mechanisms and the electronic structure of
molecular junction components.

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