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Tip-induced gating of molecular levels in carbene-based junctions
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SYSNO ASEP 0462283 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Tip-induced gating of molecular levels in carbene-based junctions Tvůrce(i) Foti, Giuseppe (FZU-D)
Vázquez, Héctor (FZU-D) ORCIDČíslo článku 125702 Zdroj.dok. Nanotechnology. - : Institute of Physics Publishing - ISSN 0957-4484
Roč. 27, č. 12 (2016), 1-8Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova single molecule transport ; N-heterocyclic carbene ; tip-induced gating ; DFT-NEGF ; metal-molecule charge rearrangement Vědní obor RIV BM - Fyzika pevných látek a magnetismus CEP GA15-19672S GA ČR - Grantová agentura ČR Institucionální podpora FZU-D - RVO:68378271 UT WOS 000370442900020 EID SCOPUS 84959214789 DOI 10.1088/0957-4484/27/12/125702 Anotace We study the conductance of N-heterocyclic carbene-based (NHC) molecules on gold by means of first-principles calculations based on density-functional theory and non-equilibrium Green's functions. We consider several tip structures and find a strong dependence of the position of the NHC molecular levels with the atomistic structure of the tip. The position of the lowest unoccupied molecular orbital (LUMO) can change by almost 0.8 eV with tip shape. Through an analysis of the net charge transfer, electron redistribution and work function for each tip structure, we rationalize the LUMO shifts in terms of the sum of the work function and the maximum electrostatic potential arising from charge rearrangement. These differences in the LUMO position, effectively gating the molecular levels, result in large conductance variations. These findings open the way to modulating the conductance of NHC-based molecular circuits through the controlled design of the tip atomistic structure. Pracoviště Fyzikální ústav Kontakt Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Rok sběru 2017
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