Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters
نویسندگان
چکیده
Structures, electronic, and magnetic properties of transition metal (TM) inserted W6O18 clusters have been investigated by using density functional theory. The Ti@W6O18, Ni@W6O18, Zr@W6O18, Rh@W6O18, W@W6O18, Ir@W6O18 are more structurally stable while the V@W6O18, Fe@W6O18, Zn@W6O18, Y@W6O18, Nb@W6O18, Pd@W6O18, La@W6O18, Re@W6O18, Hg@W6O18 chemically stable. amount charge transfer between TM atoms decreases with increase subgroup number except for is equal to 11 12. d orbital 3d TM@W6O18 start make main contributions Fermi level Cu@W6O18 Zn@W6O18 clusters.
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2022
ISSN: ['1572-9001', '1040-0400']
DOI: https://doi.org/10.1007/s11224-022-02106-8