Affiliation:
1. School of Materials and Metallurgy, University of Science and Technology Liaoning, P. O. Box 114051, Anshan, P. R. China
2. School of Chemistry and Life Science, Anshan Normal University, P. O. Box 114007, Anshan, P. R. China
Abstract
The structures, stability, electronic and magnetic properties of the TM@Si[Formula: see text]C[Formula: see text] clusters have been calculated by using PBE functional. The results indicate that only for the TM@Si[Formula: see text]C[Formula: see text] (TM[Formula: see text]Zn, Y, Ag, Cd, Lu, Au and Hg) clusters, TM atoms are nearly located at the center of the Si[Formula: see text]C[Formula: see text] cages. As for other TM@Si[Formula: see text]C[Formula: see text] clusters, TM atoms approach one side of the Si[Formula: see text]C[Formula: see text] cages. The structural stability of the Ti@Si[Formula: see text]C[Formula: see text], Ti@Si[Formula: see text]C[Formula: see text], Zr@Si[Formula: see text]C[Formula: see text], Nb@Si[Formula: see text]C[Formula: see text], Hf@Si[Formula: see text]C[Formula: see text], Ta@Si[Formula: see text]C[Formula: see text], W@Si[Formula: see text]C[Formula: see text] and Os@Si[Formula: see text]C[Formula: see text] is higher than that of the Si[Formula: see text]C[Formula: see text] cages. All TM@Si[Formula: see text]C[Formula: see text] clusters display covalent bond characteristics. The spins of the TM atoms in the TM@Si[Formula: see text]C[Formula: see text] cages are dramatically quenched and only the V@Si[Formula: see text]C[Formula: see text] and Cr@Si[Formula: see text]C[Formula: see text] clusters remain −1.474 [Formula: see text] and 1.638 [Formula: see text], respectively.
Funder
Key Fund Project of the National Science Foundation, People's Republic of China
Key Laboratory of Chemical Metallurgy Engineering Liaoning Province, University of Science and Technology Liaoning
Fund Project of University of Science and Technology Liaoning
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
4 articles.
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1. First principles calculations on the structures, electronic and magnetic properties of the TMn@W12O36 (TM=Mn, Fe, Co and Ni, n = 1–4) clusters;International Journal of Modern Physics B;2023-03-04
2. Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters;Structural Chemistry;2022-12-10
3. Structures, electronic and magnetic properties of the TMn@C36N48 (TM = Mn, Fe, Co and Ni, n = 1–4) clusters: a first-principles investigation;The European Physical Journal Plus;2022-09-09
4. Structures, stability, electronic and magnetic properties of the TMFe2O4@Cn (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters;Theoretical Chemistry Accounts;2021-07-06