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Stability and Electronic Properties of Mixed Rare-Earth Tri-Metallofullerenes YxDysub.3-x@Csub.80
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Journal Article
Stability and Electronic Properties of Mixed Rare-Earth Tri-Metallofullerenes YxDysub.3-x@Csub.80
2024
Overview
Tri-metallofullerenes, specifically M[sub.3]@C[sub.80] where M denotes rare-earth metal elements, are molecules that possess intriguing magnetic properties. Typically, only one metal element is involved in a given tri-metallofullerene molecule. However, mixed tri-metallofullerenes, denoted as M1[sub.x]M2[sub.3-x]@C[sub.80] (x = 1 or 2, M1 and M2 denote different metal elements), have not been previously discovered. The investigation of such mixed tri-metallofullerenes is of interest due to the potential introduction of distinct properties resulting from the interaction between different metal atoms. This paper presents the preparation and theoretical analysis of mixed rare-earth tri-metallofullerenes, specifically Y[sub.x]Dy[sub.3−x]@C[sub.80] (x = 1 or 2). Through chemical oxidation of the arc-discharge produced soot, the formation of tri-metallofullerene cations, namely Y[sub.2]Dy@C[sub.80] [sup.+] and YDy[sub.2]@C[sub.80] [sup.+], has been observed. Density functional theory (DFT) calculations have revealed that the tri-metallofullerenes Y[sub.x]Dy[sub.3−x]@C[sub.80] (x = 1 or 2) exhibit a low oxidation potential, significantly lower than other fullerenes such as C[sub.60] and C[sub.70]. This low oxidation potential can be attributed to the relatively high energy level of a singly occupied orbital. Additionally, the oxidized species demonstrate a large HOMO-LUMO gap similar to that of Y[sub.x]Dy[sub.3−x]N@C[sub.80], underscoring their high chemical stability. Theoretical investigations have uncovered the presence of a three-center two-electron metal–metal bond at the center of Y[sub.2]DY@C[sub.80] [sup.+] and YDy[sub.2]@C[sub.80] [sup.+]. This unique multi-center bond assists in alleviating the electrostatic repulsion between the metal ions, thereby contributing to the overall stability of the cations. These mixed rare-earth tri-metallofullerenes hold promise as potential candidates for single-molecule magnets.
Publisher
MDPI AG
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