2024
DOI: 10.3390/molecules29163827
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Exploring Aromaticity Effects on Electronic Transport in Cyclo[n]carbon Single-Molecule Junctions

Peiqi Yang,
Haoyang Pan,
Yudi Wang
et al.

Abstract: Cyclo[n]carbon (Cn) is one member of the all-carbon allotrope family with potential applications in next-generation electronic devices. By employing first-principles quantum transport calculations, we have investigated the electronic transport properties of single-molecule junctions of Cn, with n = 14, 16, 18, and 20, connected to two bulk gold electrodes, uncovering notable distinctions arising from the varying aromaticities. For the doubly aromatic C14 and C18 molecules, slightly deformed complexes at the si… Show more

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