Interpreting The Electronic Structure Of Superatomic Au₈(pph₃)₇²⁺

Fagan, Jonathan Wood

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https://hdl.handle.net/2142/111556 Copy

Description

Title

Interpreting The Electronic Structure Of Superatomic Au₈(pph₃)₇²⁺

Author(s)

Fagan, Jonathan Wood

Contributor(s)

Johnson, Christopher J.

Issue Date

2021-06-24

Keyword(s)

Electronic structure, potential energy surfaces

Abstract

"Atomically-precise gold nanoclusters (AuNCs) in the tens to hundreds of Au atoms size range can exhibit superatomic characteristics where the geometric and electronic stability of the cluster is driven by ``shell-closing"" electronic configurations. The superatomic model predicts that Jahn-Teller-like distortions stabilize clusters near the closing of a shell by rearranging the molecular orbitals. We have collected a highly-resolved electronic absorption spectrum of an ellipsoidal phosphine-protected AuNC that supports the qualitative model for non-spherical superatomic clusters. The lower energy transitions reasonably match the metal-metal transitions predicted by density functional theory (DFT) calculations. In addition, we confirm these results by a qualitative ``particle-in-a-box"" numerical calculation that treats the core electrons as particles in an ellipsoidal potential. The results of this qualitative model are consistent with both the results of the DFT calculation as well as the electronic structure predicted for superatomic clusters with non-spherical cores."

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111556

DOI

10.15278/isms.2021.RL11

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