Eu@Sc20C60： Magnetic Volleyballene
Recently, a stable hollow Sc20C60 cage with Th point group symmetry has been proposed, due to its volleyball- like shape called volleyballene. Here the structural and electronic properties for Sc20C60 cage with a europium atom are further studied based on density functional theory. The results give...
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| Published in | 中国物理快报：英文版 no. 10; pp. 149 - 152 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.10.2016
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0256-307X 1741-3540 |
| DOI | 10.1088/0256-307X/33/10/108105 |
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| Summary: | Recently, a stable hollow Sc20C60 cage with Th point group symmetry has been proposed, due to its volleyball- like shape called volleyballene. Here the structural and electronic properties for Sc20C60 cage with a europium atom are further studied based on density functional theory. The results give two stable low-lying Eu@Sc20C60 isomers, called cage-a and cage-b, respectively, which still retain the cage-like shape of Sc20C60 volleyballene. After a Eu atom is encaged into the Sc20C60 volleyballene, the HOMO-LUMO gaps decrease from 1.47eV of the Sc20C60 cage to 0.46 eV of cage-a and 0.21 eV of cage-b. Due to the half-filled 4f-electron orbital states of the Eu atom, the two low-lying Eu@Sc20C60 isomers have net magnetic moments of 7μB. This study further provides the possible applications for the Sc20C60 volleyballene, and enriches the species of magnetic cage-like molecules, which provides more information for magnetic storage and magnetic control. |
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| Bibliography: | 11-1959/O4 Recently, a stable hollow Sc20C60 cage with Th point group symmetry has been proposed, due to its volleyball- like shape called volleyballene. Here the structural and electronic properties for Sc20C60 cage with a europium atom are further studied based on density functional theory. The results give two stable low-lying Eu@Sc20C60 isomers, called cage-a and cage-b, respectively, which still retain the cage-like shape of Sc20C60 volleyballene. After a Eu atom is encaged into the Sc20C60 volleyballene, the HOMO-LUMO gaps decrease from 1.47eV of the Sc20C60 cage to 0.46 eV of cage-a and 0.21 eV of cage-b. Due to the half-filled 4f-electron orbital states of the Eu atom, the two low-lying Eu@Sc20C60 isomers have net magnetic moments of 7μB. This study further provides the possible applications for the Sc20C60 volleyballene, and enriches the species of magnetic cage-like molecules, which provides more information for magnetic storage and magnetic control. |
| ISSN: | 0256-307X 1741-3540 |
| DOI: | 10.1088/0256-307X/33/10/108105 |