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Direct Au-C contacts based on biphenylene for single molecule circuits
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SYSNO ASEP 0507903 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Direct Au-C contacts based on biphenylene for single molecule circuits Tvůrce(i) Arasu, Narendra P. (FZU-D) ORCID
Vázquez, Héctor (FZU-D) ORCIDCelkový počet autorů 2 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 20, č. 15 (2018), s. 10378-10383Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova junctions ; electronics ; single-molecule junctions Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP GA15-19672S GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora FZU-D - RVO:68378271 UT WOS 000430537600071 EID SCOPUS 85045850863 DOI 10.1039/c8cp00613j Anotace 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. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2020 Elektronická adresa https://doi.org/10.1039/c8cp00613j
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