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Actinide embedded nearly planar gold superatom: Structural properties and applications in surface-enhanced Raman scattering (SERS)

Abstract

Planarity is a special property of superatoms, different from atoms. In this work, we predicted a series of nearly planar structures, An@Au6 (An = Ac-1, Th, Pa+1) clusters, using density functional theory (DFT). Calculations of these actinide embedded clusters reveal the 10-electron (1S21P41D4) closed-shell singlet configuration. It is found that all An@Au6 clusters are nearly or pure planar structures with only in-plane two-dimensional occupied superatomic molecular orbitals (SAMOs). In addition, taking them to be the surface-enhanced Raman scattering (SERS) substrates, the charge-transfer (CT) states at 677 nm (1Dmetal – π1*pyridine) can lead to SERS signal enhancement of 104 for a pyridine–Th@Au6 complex. Our research indicates that actinide embedded nearly planar superatomic clusters have unique optical properties and potential application values.

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Publication details

The article was received on 22 Aug 2018, accepted on 11 Oct 2018 and first published on 11 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP05350B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Actinide embedded nearly planar gold superatom: Structural properties and applications in surface-enhanced Raman scattering (SERS)

    J. Wang, W. Xie, J. Wang, Y. Gao, J. Lei, R. Zhang and Z. Wang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05350B

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