Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation
A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long <i>τ</i><s...
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MDPI AG
2025-01-01
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| Series: | Magnetochemistry |
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| author | Yu-Xi Wang Yu-Fei Wang Bing Yin |
| author_facet | Yu-Xi Wang Yu-Fei Wang Bing Yin |
| author_sort | Yu-Xi Wang |
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| description | A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long <i>τ</i><sub>QTM</sub> and high <i>U</i><sub>eff</sub>. To have the desired electronic structure favoring good SMM performance, the contribution from the equatorial coordinating atoms might be even more important than that from the axial coordinating atoms. Widening the axial ∠O–Dy–O might be a probable way to improve the SMM performance of pentacoordinated Dy-SIMs. Starting from existing systems, a rigid-scan type exploration indicates the possibility of <i>U</i><sub>eff</sub> higher than 1600 K. |
| format | Article |
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| institution | Kabale University |
| issn | 2312-7481 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
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| series | Magnetochemistry |
| spelling | doaj-art-a44b1cda44f84c089db9cd461b179c722025-01-24T13:39:23ZengMDPI AGMagnetochemistry2312-74812025-01-01111310.3390/magnetochemistry11010003Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure CalculationYu-Xi Wang0Yu-Fei Wang1Bing Yin2Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, Lab of Theoretical Molecular Magnetism, College of Chemistry and Materials Science, Northwest University, Xi’an 710127, ChinaKey Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, Lab of Theoretical Molecular Magnetism, College of Chemistry and Materials Science, Northwest University, Xi’an 710127, ChinaKey Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, Lab of Theoretical Molecular Magnetism, College of Chemistry and Materials Science, Northwest University, Xi’an 710127, ChinaA theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. Theoretical results provide a reasonable explanation of the observed SMM performance based on a concise criterion, i.e., the co-existence of long <i>τ</i><sub>QTM</sub> and high <i>U</i><sub>eff</sub>. To have the desired electronic structure favoring good SMM performance, the contribution from the equatorial coordinating atoms might be even more important than that from the axial coordinating atoms. Widening the axial ∠O–Dy–O might be a probable way to improve the SMM performance of pentacoordinated Dy-SIMs. Starting from existing systems, a rigid-scan type exploration indicates the possibility of <i>U</i><sub>eff</sub> higher than 1600 K.https://www.mdpi.com/2312-7481/11/1/3single-molecule magnetsab initio calculationcrystal field analysisaxial bond angle |
| spellingShingle | Yu-Xi Wang Yu-Fei Wang Bing Yin Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation Magnetochemistry single-molecule magnets ab initio calculation crystal field analysis axial bond angle |
| title | Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation |
| title_full | Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation |
| title_fullStr | Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation |
| title_full_unstemmed | Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation |
| title_short | Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation |
| title_sort | theoretical study of pentacoordinated lanthanide single ion magnets via ab initio electronic structure calculation |
| topic | single-molecule magnets ab initio calculation crystal field analysis axial bond angle |
| url | https://www.mdpi.com/2312-7481/11/1/3 |
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