Exploring Aromaticity Effects on Electronic Transport in Cyclo[n]carbon Single-Molecule Junctions.

ABSTRACT: Cyclo[n]carbon (C_n) 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 C_n, 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 singlet state arise after bonding with one Au atom at each side; in contrast, the reduced energy gaps between the highest occupied and the lowest unoccupied molecular orbitals due to the orbital reordering observed in the doubly anti-aromatic

SUBMITTER: Yang P 

PROVIDER: S-EPMC11356915 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature