Structural and magnetic properties of Gd3N@C80

Jing Lu; Renat F. Sabirianov; Wai Ning Mei; Yi Gao; Chun-Gang Duan; Xiaocheng Zeng

doi:10.1021/jp0662395

Structural and magnetic properties of Gd₃N@C₈₀

Jing Lu, Renat F. Sabirianov, Wai Ning Mei, Yi Gao, Chun-Gang Duan, Xiaocheng Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

54 Citations (Scopus)

Abstract

Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd₃N@C₈₀. The most stable structure of Gd ₃N@C₈₀ has the three magnetic Gd ions pointing to the centers of hexagons in C₈₀. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120° angles. At the same time, the state with the highest multiplicity, where all the spins are parallel aligned, is found only about 4.5 meV higher in energy. Therefore, at room temperature, we expect Gd₃N@C₈₀ to be paramagnetic with the spin fluctuating between different multiplicities. As a result, Gd ₃N@C₈₀ may exhibit greater proton relaxivity than Gd@C₆₀ and Gd@C₈₂ and serve as a possible candidate for the next generation of commercially available magnetic resonance imaging contrast agents. © 2006 American Chemical Society.

Original language	English
Pages (from-to)	23637-23640
Journal	The Journal of Physical Chemistry B
Volume	110
Issue number	47
DOIs	https://doi.org/10.1021/jp0662395
Publication status	Published - 30 Nov 2006
Externally published	Yes

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title = "Structural and magnetic properties of Gd3N@C80",

abstract = "Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd3N@C80. The most stable structure of Gd 3N@C80 has the three magnetic Gd ions pointing to the centers of hexagons in C80. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120° angles. At the same time, the state with the highest multiplicity, where all the spins are parallel aligned, is found only about 4.5 meV higher in energy. Therefore, at room temperature, we expect Gd3N@C80 to be paramagnetic with the spin fluctuating between different multiplicities. As a result, Gd 3N@C80 may exhibit greater proton relaxivity than Gd@C60 and Gd@C82 and serve as a possible candidate for the next generation of commercially available magnetic resonance imaging contrast agents. {\textcopyright} 2006 American Chemical Society.",

author = "Jing Lu and Sabirianov, {Renat F.} and Mei, {Wai Ning} and Yi Gao and Chun-Gang Duan and Xiaocheng Zeng",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

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TY - JOUR

T1 - Structural and magnetic properties of Gd3N@C80

AU - Lu, Jing

AU - Sabirianov, Renat F.

AU - Mei, Wai Ning

AU - Gao, Yi

AU - Duan, Chun-Gang

AU - Zeng, Xiaocheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2006/11/30

Y1 - 2006/11/30

N2 - Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd3N@C80. The most stable structure of Gd 3N@C80 has the three magnetic Gd ions pointing to the centers of hexagons in C80. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120° angles. At the same time, the state with the highest multiplicity, where all the spins are parallel aligned, is found only about 4.5 meV higher in energy. Therefore, at room temperature, we expect Gd3N@C80 to be paramagnetic with the spin fluctuating between different multiplicities. As a result, Gd 3N@C80 may exhibit greater proton relaxivity than Gd@C60 and Gd@C82 and serve as a possible candidate for the next generation of commercially available magnetic resonance imaging contrast agents. © 2006 American Chemical Society.

AB - Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd3N@C80. The most stable structure of Gd 3N@C80 has the three magnetic Gd ions pointing to the centers of hexagons in C80. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120° angles. At the same time, the state with the highest multiplicity, where all the spins are parallel aligned, is found only about 4.5 meV higher in energy. Therefore, at room temperature, we expect Gd3N@C80 to be paramagnetic with the spin fluctuating between different multiplicities. As a result, Gd 3N@C80 may exhibit greater proton relaxivity than Gd@C60 and Gd@C82 and serve as a possible candidate for the next generation of commercially available magnetic resonance imaging contrast agents. © 2006 American Chemical Society.

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DO - 10.1021/jp0662395

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