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Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C 60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires.
- Source :
-
Nanomaterials (2079-4991) . Aug2022, Vol. 12 Issue 16, p2770-2770. 9p. - Publication Year :
- 2022
-
Abstract
- The geometrical structure, electronic and magnetic properties of B-endoped C60 (B@C60) ligand sandwich clusters, TM&(B@C60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C60)]∞, have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η5-coordinated) or hexagonal rings (η6-coordinated) of the endoped C60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η6- and η5-coordinated bonding is energetically more favorable for V-(B@C60) and Cr-(B@C60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C60)-η6]∞ is an antiferromagnetic half-metal, and 1D [Cr&(B@C60)-η5]∞ molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C60)]∞ SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C60-based sandwich compounds in electronic and spintronic devices. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 12
- Issue :
- 16
- Database :
- Academic Search Index
- Journal :
- Nanomaterials (2079-4991)
- Publication Type :
- Academic Journal
- Accession number :
- 158912575
- Full Text :
- https://doi.org/10.3390/nano12162770