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357 results on '"Li, QunXiang"'

104. Blending Non‐Group‐3 Transition Metal and Rare‐Earth Metal into a C80 Fullerene Cage with D5h Symmetry.

Author

Wei, Tao, Jin, Fei, Guan, Runnan, Huang, Jing, Chen, Muqing, Li, Qunxiang, and Yang, Shangfeng

Subjects
TRANSITION metals, RARE earth metals, FULLERENES, MOLECULAR structure, X-ray crystallography
Abstract

Abstract: Rare‐earth metals have been mostly entrapped into fullerene cages to form endohedral clusterfullerenes, whereas non‐Group‐3 transition metals that can form clusterfullerenes are limited to titanium (Ti) and vanadium (V), and both are exclusively entrapped within an Ih‐C80 cage. Non‐Group‐3 transition‐metal‐containing endohedral fullerenes based on a C80 cage with D5h symmetry, VxSc3−xN@D5h‐C80 (x=1, 2), have now been synthesized, which exhibit two variable cluster compositions. The molecular structure of VSc2N@D5h‐C80 was unambiguously determined by X‐ray crystallography. According to a comparative study with the reported Ti‐ and V‐containing clusterfullerenes based on a Ih‐C80 cage and the analogous D5h‐C80‐based metal nitride clusterfullerenes containing rare‐earth metals only, the decisive role of the non‐Group‐3 transition metal on the formation of the corresponding D5h‐C80‐based clusterfullerenes is unraveled. [ABSTRACT FROM AUTHOR]

Published
2018
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105. Spin-Crossover and Coherent Transport Behaviors of a Six-Coordinate Iron(II) Complex with a N4O2Donor Set

Author

Gu, Yue, Hu, Yujie, Huang, Jing, Li, Qunxiang, and Yang, Jinlong

Abstract

Single-molecule spin-crossover (SCO) complexes have been considered to be the promising candidates to design molecular spintronic devices due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. By performing extensive density functional theory calculations in combination with the nonequilibrium Green function method, we explore the SCO and coherent transport behaviors of a six-coordinate Fe(II) complex with a N4O2donor set. The calculated relative total electronic energies imply that the spin transition between the HS and LS states can be achieved by external stimuli in experiments via changing the metal–ligand bond lengths. Based on the calculated transport results, we find that the current through the six-coordinate Fe(II) complex with the LS state sandwiched between gold electrodes is significantly less than that of the HS state due to their significantly different electronic structures. Moreover, the molecular junction with the HS state displays a robust spin-filtering effect, and the current under the small bias voltage is dominated by the spin-down electrons. Interestingly, we observe that the transport properties of this examined Fe(II) complex with the HS and LS states are not sensitive to the detailed anchoring configuration, which is highly desirable in molecular spintronics. These theoretical findings suggest this Fe(II) SCO complex holds great potential in molecular spintronic devices.

Published
2019
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126. Double-hole codoped huge-gap semiconductor ZrO2 for visible-light photocatalysis.

Author

Wang, Jiajun, Huang, Jing, Meng, Jie, Li, Qunxiang, and Yang, Jinlong

Abstract

Double-hole doping is an effective approach to engineer the band structures of semiconductors for enhancing the photoelectrochemical performance. Here, we explore the anionic monodoping (i.e. N, C, and P) and codoping (i.e. N + N, C + S, and N + P pairs) effects on the electronic structures and photocatalytic activities of ZrO2 by performing extensive density functional theory calculations. Upon anionic monodoping, several unoccupied impurity states appear within the band gap, which may trap the photogenerated carriers and then reduce the photocatalytic efficiency. Remarkably, double-hole doping via introducing three anionic (N + N), (C + S), and (N + P) codoping pairs in ZrO2 can not only effectively narrow the band gap, but can also create several fully filled delocalized intermediate bands for preventing the recombination of the photogenerated electron–hole pairs. Moreover, the band edge positions matching well with the redox potentials of water and the improved visible light absorption ability indicate that the three examined codoped ZrO2 systems are promising photocatalysts for visible light water splitting. In short, double-hole doping via anionic pairs provides an effective path to tune the huge-gap semiconductor band structures and to develop high efficient catalysts for solar-driven water splitting. [ABSTRACT FROM AUTHOR]

Published
2016
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134. Unveiling Metal-Cage Hybrid States in a Single Endohedral Metallofullerene

Author

Wang, Kedong, Zhao, Jin, Yang, Shangfeng, Chen, Lan, Li, Qunxiang, Wang, Bing, Yang, Shihe, Yang, Jinlong, Hou, Jianguo, Zhu, Qingshi, Wang, Kedong, Zhao, Jin, Yang, Shangfeng, Chen, Lan, Li, Qunxiang, Wang, Bing, Yang, Shihe, Yang, Jinlong, Hou, Jianguo, and Zhu, Qingshi

Abstract

The local structural and electronic properties of individual metallofullerenes are studied using scanning tunneling microscopy, scanning tunneling spectroscopy, and theoretical simulations. The energy-resolved metal-cage hybrid states of a single endohedral metallofullerene Dy@C82 isomer I have been spatially mapped, supporting a complex picture consisting of the orbital hybridization and charge transfer for the interaction between the cage and the metal atom. The relative position of the encapsulated Dy atom inside the cage and the molecular orientation on the surface have been inferred by comparing the experimental results with theoretical simulations. The combined technique provides promising applications in the fields of in situ characterization and diagnostics of metallofullerene-based nanodevices.

Published
2003

143. Electronic structures of SiC nanoribbons

Author

Sun, Lian, primary, Li, Yafei, additional, Li, Zhenyu, additional, Li, Qunxiang, additional, Zhou, Zhen, additional, Chen, Zhongfang, additional, Yang, Jinlong, additional, and Hou, J. G., additional

Published
2008
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