Ultrafast spin dynamics in double-magnetic-center endohedral fullerene Y2C2@C82-C2(1)

Rui Huang; Chun Li; Wei Jin; Lefkidis Georgios; Hübner Wolfgang

doi:10.7498/aps.68.20181887

Journals >Acta Physica Sinica >Volume 68 >Issue 2 >Page 023101-1 > Article

Acta Physica Sinica
Vol. 68, Issue 2, 023101-1 (2019)

Ultrafast spin dynamics in double-magnetic-center endohedral fullerene Y2C2@C82-C2(1)

Rui Huang¹, Chun Li^1、*, Wei Jin², Lefkidis Georgios³, and Hübner Wolfgang³

Author Affiliations

¹School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi’an 710072, China

²School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710119, China

³Department of Physics and Research Center OPTIMAS, Technische Universität Kaiserslautern, 67653 Kaiserslautern, Germany

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DOI: 10.7498/aps.68.20181887 Cite this Article

Rui Huang, Chun Li, Wei Jin, Lefkidis Georgios, Hübner Wolfgang. Ultrafast spin dynamics in double-magnetic-center endohedral fullerene Y2C2@C82-C2(1) [J]. Acta Physica Sinica, 2019, 68(2): 023101-1 Copy Citation Text

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Double-magnetic-center endohedral fullerene Y2C2@C82-C2(1) system: (a) Endohedral fullerene Y2C2@C82C2(1); (b) endohedral bimetallic carbide clusters (Y2C2).双磁性中心内嵌富勒烯Y2C2@C82-C2(1)体系 (a) 内嵌富勒烯Y2C2@C82C2(1); (b) 内嵌的双金属碳化物团簇(Y2C2)

Fig. 1. Double-magnetic-center endohedral fullerene Y₂C₂@C₈₂-C₂(1) system: (a) Endohedral fullerene Y₂C₂@C₈₂C₂(1); (b) endohedral bimetallic carbide clusters (Y₂C₂). 双磁性中心内嵌富勒烯Y₂C₂@C₈₂-C₂(1)体系　(a) 内嵌富勒烯Y₂C₂@C₈₂C₂(1); (b) 内嵌的双金属碳化物团簇(Y₂C₂)

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Ultrafast spin-switching scenario achieved in Y2C2@C82-C2(1) system under laser pulses: (a) Time evolution of the occupation of the initial state (dashed black line), final state (solid red line), and the intermediate states (colorized solid lines) involved in spin-switching scenario; (b) variation of the expectation values of the spin angular momentum components along the x, y and z axis with time; (c) laser pulse envelope of the spin-switching scenario, inset represents structurally optimized endohedral Y2C2 cluster, the dashed circle represents the carbon cage; (d)energy levels of Y2C2@C82-C2(1) calculated by SAC-CI (including SOC).激光脉冲作用下, Y2C2@C82-C2(1)体系中的超快自旋翻转过程 (a) 自旋翻转过程中所涉及的初始态(黑色虚线)、最终态(红色实线)和中间态(彩色实线)随时间变化的占据情况; (b) 自旋角动量分量的期望值随时间的变化情况; (c) 实现自旋翻转所用的激光脉冲包络线, 插图为结构优化后的内嵌Y2C2团簇, 碳笼用虚线表示; (d)SAC-CI计算得到的能级图(考虑SOC)

Fig. 2. Ultrafast spin-switching scenario achieved in Y₂C₂@C₈₂-C₂(1) system under laser pulses: (a) Time evolution of the occupation of the initial state (dashed black line), final state (solid red line), and the intermediate states (colorized solid lines) involved in spin-switching scenario; (b) variation of the expectation values of the spin angular momentum components along the x, y and z axis with time; (c) laser pulse envelope of the spin-switching scenario, inset represents structurally optimized endohedral Y₂C₂ cluster, the dashed circle represents the carbon cage; (d)energy levels of Y₂C₂@C₈₂-C₂(1) calculated by SAC-CI (including SOC). 激光脉冲作用下, Y₂C₂@C₈₂-C₂(1)体系中的超快自旋翻转过程　(a) 自旋翻转过程中所涉及的初始态(黑色虚线)、最终态(红色实线)和中间态(彩色实线)随时间变化的占据情况; (b) 自旋角动量分量的期望值随时间的变化情况; (c) 实现自旋翻转所用的激光脉冲包络线, 插图为结构优化后的内嵌Y₂C₂团簇, 碳笼用虚线表示; (d)SAC-CI计算得到的能级图(考虑SOC)

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Fig. 3. Ultrafast spin-transfer scenario achieved in Y₂C₂@C₈₂-C₂(1) system under laser pulses: (a) Time evolution of the occupation of the initial state (dashed black line), final state (solid red line), and the intermediate states (colorized solid lines) involved in spin-transfer scenario; (b) variation of the expectation values of the spin angular momentum components along the x, y and z axis with time; (c) laser pulse envelope of the spin-transfer scenario, inset represents structurally optimized endohedral Y₂C₂ cluster, the dashed circle represents the carbon cage; (d) energy levels of Y₂C₂@C₈₂-C₂(1) calculated by SAC-CI (including SOC). 激光脉冲作用下, Y₂C₂@C₈₂-C₂(1)体系中的超快自旋转移过程　(a) 自旋转移过程中所涉及的初始态(黑色虚线)、最终态(红色实线)和中间态(彩色实线)随时间变化的占据情况; (b) 自旋角动量分量的期望值随时间的变化情况; (c) 实现自旋转移所用的激光脉冲包络线, 插图为结构优化后的内嵌Y₂C₂团簇, 碳笼用虚线表示; (d)SAC-CI计算得到的能级图(考虑SOC)

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Fig. 4. Electronic absorption spectra of the initial (state ) and final (state ) state of the spin-switching and spin-transfer scenarios in Y₂C₂@C₈₂-C₂(1). Y₂C₂@C₈₂-C₂(1)体系自旋翻转和自旋转移过程中初始态和最终态的电子吸收光谱图

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Atom	State 1	State 2	State 3	State 4	State 5
Y₁	0.448	0.479	0.125	0.368	0.198
Y₂	0.606	0.831	0.148	0.801	0.173
C (max)	0.058	0.046	0.059	0.042	0.066

Table 1.

Spin density distributions of the five lowest triplet states in Y₂C₂@C₈₂-C₂(1) system (without SOC).

Y₂C₂@C₈₂-C₂(1)体系中能量最低的五个三重态的自旋密度分布情况(未考虑SOC)

State	Spin localization	Energy	〈S_x〉	〈S_y〉	〈S_z〉	〈S〉
State	Spin localization	eV	〈S_x〉	〈S_y〉	〈S_z〉	〈S〉
31		2.444	0.001	0.001	0.918	0.918
30		2.443	−0.003	−0.003	0.000	0.004
29		2.443	0.002	0.001	−0.918	0.918
4	Y₁ = Y₂	0.863	−0.001	−0.043	0.962	0.962
3		0.862	0.002	0.083	0.000	0.083
2	Y₁ = Y₂	0.862	−0.001	−0.040	−0.962	0.963

Table 2.

Localization positions, energies and spin expectation values of the involved states in spin-switching scenario (including SOC).

自旋翻转过程涉及能态的局域化位置、能量和自旋期望值(考虑SOC)

	Energy/eV	Y₁	Y₂	C (max)	Total spin density (C atom)
State \begin{document}$\left\| 2 \right\rangle $\end{document}	0.862	−0.504	−0.680	−0.016	−1.062
State \begin{document}$\left\| 11 \right\rangle $\end{document}	1.586	−0.414	−0.900	−0.032	−0.933
Difference value	0.724	0.090	−0.220	—	0.129

Table 3.

Spin density distribution in Y₂C₂@C₈₂-C₂(1) system (including SOC).

Y₂C₂@C₈₂-C₂(1)体系中自旋密度分布情况(考虑SOC)

Rui Huang, Chun Li, Wei Jin, Lefkidis Georgios, Hübner Wolfgang. Ultrafast spin dynamics in double-magnetic-center endohedral fullerene Y2C2@C82-C2(1) [J]. Acta Physica Sinica, 2019, 68(2): 023101-1

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