Appearance of V-encapsulated tetragonal prism motifs in VSi10− and VSi11− clusters. Issue 40 (8th October 2020)

• Record Type: Journal Article
• Authors: Zhang, Li-Juan; Yang, Bin; Li, Da-Zhi; Farooq, Umar; Xu, Xi-Ling; Zheng, Wei-Jun; Xu, Hong-Guang
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 40(2020)
• Page Start: 22989
• Page End: 22996
• Publication Date: 2020-10-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp04101g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A novel tetragonal prism unit is observed in VSi10 − and VSi11 − clusters, offering new ideas in developing components for Si-based nanodevices. Abstract : The structural and electronic properties of V-doped silicon clusters, VSi10 −/0 and VSi11 −/0, were investigated by using mass-selected anion photoelectron spectroscopy in combination with theoretical calculations. Photoelectron spectroscopy of VSi10 − and VSi11 − clusters with spectral similarity reveals that the two cluster structures resemble each other. Interestingly, theoretical calculation studies provide definitive evidence of the global minima for the two clusters to be V-encapsulated tetragonal prism motifs with extra Si atoms bicapped and tricapped, respectively. The enhanced stability of the tetragonal prism unit in VSi10 − and VSi11 − is due to the strong interactions between 3d (V) and 3p (Si) orbitals, and more charge transfers from the Si n framework to the encapsulated V atom. The tetragonal prism unit possessed by both the VSi10 − and VSi11 − clusters is observed for the first time in the current work, and may offer new ideas in developing components for Si-based nanodevices.