Direct Au-C contacts based on biphenylene for single molecule circuits

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00507903" target="_blank" >RIV/68378271:_____/18:00507903 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/18:10391992
Result on the web
<a href="https://doi.org/10.1039/c8cp00613j" target="_blank" >https://doi.org/10.1039/c8cp00613j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8cp00613j" target="_blank" >10.1039/c8cp00613j</a>

Result language
angličtina
Original language name
Direct Au-C contacts based on biphenylene for single molecule circuits
Original language description
We propose a novel platform for stable and highly conducting single molecule electronics and characterize its mechanical, electronic and conducting properties using ab initio simulations. We study a biphenylene-based molecular architecture on gold and consider that the antiaromatic instability of biphenylene leads to the breaking of internal carbon–carbon bonds and subsequent formation of Au–C covalent bonds with the substrate. In the resulting conformation the conjugated rings have a large twist angle and stand almost upright on the surface. The top contact is realized by functionalizing one end of the biphenylene unit with a chemical linker group, which in the adsorbed geometry is positioned far from the surface. We consider several linker terminations for this top contact, which is approached in our simulations by a gold tip. Using Density-Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods, we quantify the mechanical and electron transport properties of the molecular junction and discuss their relationship with the nature of the linker group. Our results show that this biphenylene-based platform is very stable and provides high electronic transparency to current flow, demonstrating its potential in single molecule conductance studies.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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