Molecular Magnets · Functional Clusters · Hybrid Semiconducters · Medical Magnetic Nanomaterials and Metal Medicine(医用纳米磁珠/金属药物)· ​​​​​​​Biological Analysis

Group Leader

                                           Yan-Zhen Zheng（郑彦臻）

                                        Ph.D. Professor of Chemistry

Education and Employment

Sep/2011– Present       Professor, Lab Director, Associate Dean
                                   Frontier Institute of Science and
                                   Technology (FIST),
                                   Xi'an Jiaotong University, China

Sep/2009– Aug/2011    Marie Curie Fellow
                                   School of Chemistry,
                                   University of Manchester, United Kingdom

May/2007–Aug/2009     Postdoctoral Research Associate
                                   Department of Chemistry,
                                   RWTH Aachen University, Germany

Nov/2007–Apr/2009      Alexander von Humboldt Fellow
                                   Institute of Inorganic Chemistry,
                                   University Karlsruhe (TH), Germany

Sep/2002–Jul/2007       Ph.D. in Inorganic Chemistry
                                   Sun Yat-Sen University (SYSU), 
                                   Guangzhou, China

 

Honors

 

1. Distinguish Lectureship for International Symposium

2. Marie Curie International Incoming Fellowship

3. Alexander von Humboldt Fellowship  

 

联系方式

Frontier Institute of Science and Technology(FIST)
Xi'an Jiaotong University,   No. 99,  Yanxiang Road
Xi'an, 710054,  P. R. China
E-mail: zheng.yanzhen@xjtu.edu.cn

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News

Recent Publications

 

​​1.A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
Elena Garlatti, Alessandro Chiesa, Pietro Bonfà, Emilio Macaluso, Ifeanyi J. Onuorah, Vijay S. Parmar, You-Song Ding, Yan-Zhen Zheng, Marcus J. Giansiracusa, Daniel Reta, Eva Pavarini, Tatiana Guidi, David P. Mills, Nicholas F. Chilton, Richard E. P. Winpenny, Paolo Santini, and Stefano Carretta*


亮点： 我们讨论了一种经济有效的方法来理解新一代稀土单分子磁体中的磁弛豫。它结合了晶体场参数的从头算计算、与局域模的磁弹耦合以及仅拟合三个微观参数的声子态密度的从头算计算。尽管与完全从头算方法相比要求要低得多，但该方法为观察到的弛豫的起源提供了重要的物理见解。通过将其应用于具有不同弛豫的高各向异性化合物，我们证明了该方法的可靠性，并指出了改善单分子磁体性能的思路。


J. Phys. Chem. Lett. 2021, 12, 8826−8832. LINK

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2. Switching the Local Symmetry from D5h to D4h for Single-Molecule Magnets by Non-Coordinating Solvents
Xia-Li Ding, Qian-Cheng Luo, Yuan-Qi Zhai, Qian Zhang*, Lei Tian, Xinliang Zhang, Chao Ke, Xu-Feng Zhang, Yi Lv and Yan-Zhen Zheng*


亮点：观察到溶剂效应对两种单分子磁体性能的影响。四氢呋喃和甲苯溶剂可以分别在[Dy(OtBu)2(4-PhPy)5]BPh4 1和Na{[Dy(OtBu)2(4-PhPy)4][BPh4]2hf·hex 2中将赤道配位的4-苯基吡啶（4-PhPy）分子从五个切换到四个。这种交替显著改变了D5h和D4h中Dy（III）中心的局部配位对称性。磁学研究表明，2的磁各向异性能垒高于1，而由于对称效应，阻塞温度的关系正好相反。静电势的计算成功地解释了溶剂对分子结构变化的驱动力，证实了通过不同溶剂调节SMMs性能的可行性。


Inorganics 2021, 9(64). Link.

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3.Methods and Models of Theoretical Calculation for Single-Molecule Magnets

Qian-Cheng Luo, Yan-Zhen Zheng*

 

亮点：理论计算在新兴的单分子磁体（SMMs）领域发挥着重要作用。 它不仅可以解释实验现象，还可以对合成进行指导。本综述重点讨论近年来在该领域中使用的计算方法。最常用和最有效的方法是完全活性空间自洽场方法（CASSCF），它可以很好地预测单核单分子磁体的性质。对于双核和多核单分子磁体，需要考虑磁交换，交换耦合常数可以通过蒙特卡罗模拟（MC）、通过POLY_ANISO程序的从头算计算和密度泛理论结合对称性破损态方法（DFT-BS）得到。此外还讨论了这些计算方法在设计高性能单分子磁体方面的进一步应用。

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Magnetochemistry 2021, 7(8), 107. LINK

该项工作被微信公众号“MDPI化学材料”报道，报道链接：https://mp.weixin.qq.com/s/vNU7cdqpfnjSdY5WL4mRSA.

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Research Direction

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