Investigation of highly ferromagnetic Mn2Ge4 and Mn2Ge5 clusters via photoelectron spectroscopy and theoretical calculations. Issue 31 (27th July 2022)

• Record Type: Journal Article
• Authors: Zhao, Li-Juan; Xu, Hong-Guang; Xu, Xi-Ling; Zheng, Wei-Jun
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 31(2022)
• Page Start: 18627
• Page End: 18634
• Publication Date: 2022-07-27
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01637k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The structural, bonding, and magnetic properties of Mn2 Ge4 −/0 and Mn2 Ge5 −/0 are investigated by anion photoelectron spectroscopy and theoretical calculations. Both Mn2 Ge4 and Mn2 Ge5 clusters exhibit ferromagnetic characteristics with a magnetic moment as high as 10 μ B . Abstract : We investigate the structures and properties of Mn2 Ge4 −/0 and Mn2 Ge5 −/0 by anion photoelectron spectroscopy and theoretical calculations. The vertical detachment energies (VDEs) of Mn2 Ge4 − and Mn2 Ge5 − are measured to be 2.69 eV and 2.49 eV, respectively. It is found that neutral Mn2 Ge4 has an approximate quadrilateral bipyramidal structure with C 2v symmetry and 11 B2 electronic state. Neutral Mn2 Ge5 has a pentagonal bipyramidal structure with C 2v symmetry and 11 B2 electronic state. The 4s-based molecular orbitals of the Mn atoms participate in the chemical bonding with the Ge4 and Ge5 fragments in Mn2 Ge4 and Mn2 Ge5 . In Mn2 Ge4, the two Mn atoms interact with the Ge4 moiety via four GeGeMn 3c–2e σ bonds. In Mn2 Ge5, the two Mn atoms interact with the Ge5 moiety via one MnGeMn 3c–2e σ bond and four GeMnGe 3c–2e σ bonds. The analysis of magnetic properties reveals that both Mn2 Ge4 and Mn2 Ge5 exhibit highly ferromagnetic characteristics with a magnetic moment of 10 μ B which mainly originated from the Mn atoms. These double Mn atom doped germanium clusters may provide new opportunities to design novel spintronic devices featuring high magnetic moments.