Basic Information

Research Fields

功能碳纳米材料的理论研究

Publications

2017

[10] [2 + 2]-type Reaction of Metal–Metal σ-Bond with Fullerene Forming an η¹-C₆₀ Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η¹-C₆₀ Metal Complex

Hong Zheng, Xiang Zhao* and Shigeyoshi Sakaki 

Inorg. Chem. 2017, 56, 6746-6754.

DOI: 10.1021/acs.inorgchem.7b00902

[9] Van Der Waals Heterogeneous Layer-Layer Carbon Nanostructures Involving π...H-C-C-H...π...H-C-C-H Stacking Based on Graphene and Graphane Sheets

Kun Yuan, Rui-Sheng Zhao, Jia-Jia Zheng, Hong Zheng, Shigeru Nagase, Sheng-Dun Zhao, Yan-Zhi Liu and Xiang Zhao*

J. Comput. Chem. 2017, 38, 730-739.

DOI: 10.1002/jcc.24743

2015

[8] Theoretical Insight into the Ambiguous Endohedral Metallofullerene Er₃C₇₄: Covalent Interactions among Three Lanthanide Atoms

Yi-Jun Guo, Hong Zheng, Tao Yang, Shigeru Nagase and Xiang Zhao*

Inorg. Chem. 2015, 54, 8066-8076.

DOI:10.1021/acs.inorgchem.5b01312

2014

[7] Unique Configuration of a Nitrogen-Doped Graphene Nanoribbon: Potential Applications to Semiconductor and Hydrogen Fuel Cell

Hong Zheng, Jia-Jia Zheng, Ling He and Xiang Zhao*

J. Phys. Chem. C 2014, 118, 24723-24729.

DOI:10.1021/jp507683t

[6] Quantum Chemical Determination of Novel C₈₂ Monometallofullerenes Involving a Heterogeneous Group

Hong Zheng, Xiang Zhao*, Ling He, Wei-Wei Wang and Shigeru Nagase

Inorg. Chem. 2014, 53, 12911-12917.

DOI:10.1021/ic501911z

2013

[5] Quantum Chemical Insight into Metallofullerenes M₂C₉₈: M₂C₂@C₉₆ or M₂@C₉₈, Which Will Survive?

Hong Zheng, Xiang Zhao*, Wei-Wei Wang, Jing-Shuang Dang and Shigeru Nagase

J. Phys. Chem. C 2013, 117, 25195-25204.

DOI:10.1021/jp409915t

2012

[4] Sc₂@C₇₀ Rather Than Sc₂C₂@C₆₈: Density Functional Theory Characterization of Metallofullerene Sc₂C₇₀

Hong Zheng, Xiang Zhao*, Wei-Wei Wang, Tao Yang and Shigeru Nagase

J. Chem. Phys. 2012, 137, 014308.

DOI:10.1063/1.4769864

[3] C₇₄ Endohedral Metallofullerenes Violating the Isolated Pentagon Rule: A Density Functional Theory Study

Hong Zheng, Xiang Zhao*, Ting Ren and Wei-Wei Wang

Nanoscale 2012, 4, 4530-4536.

DOI:10.1039/c2nr30865g

[2] Regioselective Chlorine-Addition Reaction Toward C₅₄Cl₈ and Role of Chlorine Atoms in Stone‒Wales Rearrangement

Hong Zheng, Jun Li and Xiang Zhao*

Dalton. Trans. 2012, 41, 14281-14287.

DOI:10.1039/c2dt31724a

[1] Probing the Role of Encapsulated Alkaline Earth Metal Atoms in Endohedral Metallofullerenes M@C₇₆ (M = Ca, Sr, and Ba) by First-Principles Calculations

Tao Yang, Xiang Zhao*, Qian Xu, Hong Zheng, Wei-Wei Wang and Sheng-Tao Li

Dalton. Trans. 2012, 41, 5294-5300.

DOI:10.1039/c2dt12420c