Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes

Chong Zhao; Taishan Wang; Yongjian Li; Haibing Meng; Mingzhe Nie; Jianlei Tian; Chunru Wang

doi:10.1039/c7cp05444k

Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes

Chong Zhao, Taishan Wang^*, Yongjian Li, Haibing Meng, Mingzhe Nie, Jianlei Tian, Chunru Wang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The electron spin properties of endohedral metallofullerene molecules have broad potential applications in quantum information and magnetic induction systems due to the high stability and sensitivity. Herein, we synthesized a series of Y₃N@C_2n (n = 40-44) molecules and studied the hyperfine structures of their anion radicals via ESR measurements and DFT calculations. N-Hyperfine couplings were clearly observed in the ESR spectra of charged Y₃N@C₈₀ and Y₃N@C₈₆ anion radicals, which are not found in the other metallofullerenes. The ESR results revealed size-dependent spin distributions and hyperfine structures, which are sensitive to subtle changes in the carbon cage and the configuration of the yttrium nitride cluster. BOMD cluster trajectories simulations indicated that the Y₃N cluster almost rotates freely in neutral Y₃N@C₈₀ but there is a certain degree of limitation in the Y₃N@C₈₀ anion.

Original language	English
Pages (from-to)	26846-26850
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	19
Issue number	39
DOIs	https://doi.org/10.1039/c7cp05444k
Publication status	Published - 2017
Externally published	Yes

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title = "Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes",

abstract = "The electron spin properties of endohedral metallofullerene molecules have broad potential applications in quantum information and magnetic induction systems due to the high stability and sensitivity. Herein, we synthesized a series of Y3N@C2n (n = 40-44) molecules and studied the hyperfine structures of their anion radicals via ESR measurements and DFT calculations. N-Hyperfine couplings were clearly observed in the ESR spectra of charged Y3N@C80 and Y3N@C86 anion radicals, which are not found in the other metallofullerenes. The ESR results revealed size-dependent spin distributions and hyperfine structures, which are sensitive to subtle changes in the carbon cage and the configuration of the yttrium nitride cluster. BOMD cluster trajectories simulations indicated that the Y3N cluster almost rotates freely in neutral Y3N@C80 but there is a certain degree of limitation in the Y3N@C80 anion.",

author = "Chong Zhao and Taishan Wang and Yongjian Li and Haibing Meng and Mingzhe Nie and Jianlei Tian and Chunru Wang",

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doi = "10.1039/c7cp05444k",

language = "English",

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T1 - Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes

AU - Zhao, Chong

AU - Wang, Taishan

AU - Li, Yongjian

AU - Meng, Haibing

AU - Nie, Mingzhe

AU - Tian, Jianlei

AU - Wang, Chunru

N1 - Publisher Copyright: © the Owner Societies 2017.

PY - 2017

Y1 - 2017

N2 - The electron spin properties of endohedral metallofullerene molecules have broad potential applications in quantum information and magnetic induction systems due to the high stability and sensitivity. Herein, we synthesized a series of Y3N@C2n (n = 40-44) molecules and studied the hyperfine structures of their anion radicals via ESR measurements and DFT calculations. N-Hyperfine couplings were clearly observed in the ESR spectra of charged Y3N@C80 and Y3N@C86 anion radicals, which are not found in the other metallofullerenes. The ESR results revealed size-dependent spin distributions and hyperfine structures, which are sensitive to subtle changes in the carbon cage and the configuration of the yttrium nitride cluster. BOMD cluster trajectories simulations indicated that the Y3N cluster almost rotates freely in neutral Y3N@C80 but there is a certain degree of limitation in the Y3N@C80 anion.

AB - The electron spin properties of endohedral metallofullerene molecules have broad potential applications in quantum information and magnetic induction systems due to the high stability and sensitivity. Herein, we synthesized a series of Y3N@C2n (n = 40-44) molecules and studied the hyperfine structures of their anion radicals via ESR measurements and DFT calculations. N-Hyperfine couplings were clearly observed in the ESR spectra of charged Y3N@C80 and Y3N@C86 anion radicals, which are not found in the other metallofullerenes. The ESR results revealed size-dependent spin distributions and hyperfine structures, which are sensitive to subtle changes in the carbon cage and the configuration of the yttrium nitride cluster. BOMD cluster trajectories simulations indicated that the Y3N cluster almost rotates freely in neutral Y3N@C80 but there is a certain degree of limitation in the Y3N@C80 anion.

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DO - 10.1039/c7cp05444k

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SN - 1463-9076

VL - 19

SP - 26846

EP - 26850

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 39

ER -

Awaking N-hyperfine couplings in charged yttrium nitride endohedral fullerenes

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