Actinide embedded nearly planar gold superatoms: structural properties and applications in surface-enhanced Raman scattering (SERS). Issue 43 (26th October 2018)

• Record Type: Journal Article
• Authors: Wang, Jianpeng; Xie, Weiyu; Wang, Jia; Gao, Yang; Lei, Jiehong; Zhang, Rui-Qin; Wang, Zhigang
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 43(2018)
• Page Start: 27523
• Page End: 27527
• Publication Date: 2018-10-26
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp05350b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Actinide embedded in a gold ring 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 a 10-electron (1s 2 1p 4 1d 4 ) closed-shell singlet configuration. It is found that all An@Au6 clusters are nearly or purely planar structures with only in-plane two-dimensional occupied superatomic molecular orbitals (SAMOs). In addition, applying them as surface-enhanced Raman scattering (SERS) substrates, the charge-transfer (CT) states at 677 nm (1dmetal –π1 *pyridine ) can lead to a SERS signal enhancement of 10 4 for a pyridine–Th@Au6 complex. Our research indicates that actinide embedded nearly planar superatomic clusters have unique optical properties and potential application value.