Basic Information

Research Fields

  sp²碳纳米材料物理化学性质的理论研究

Publications

2019

[14] Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc₃X@C₈₀ (X = C, N, and O) 

Yao Xiao Zhao, Meng Yang Li, Yi Ming Xiong, Shirin Rahmani, Kun Yuan, Rui Sheng Zhao, Masahiro Ehara, Shigeru Nagase and Xiang Zhao*

J. Comput. Chem., 2019, 40, 2730-2738.

DOI: 10.1002/jcc.26049

[13] Noncovalent interactions between O₆‐corona[6]arene nanorings and fullerenes C₆₀ and C₇₀: atypical ring ball‐shaped host‐guest systems

Kun Yuan, Rui Sheng Zhao, Meng Yang Li, Yan Zhi Liu, Zhao Yuan, Sheng Dun Zhao and Xiang Zhao*  

J. Phys. Org. Chem. 2019, 32, 2: e3892.

DOI: 10.1002/poc.3892

2018

[12] Unmasking the Optimal Isomers of Ti₂C₈₄: Ti₂C₂@C₈₂ Instead of Ti₂@C₈₄

Yao Xiao Zhao, Meng Yang Li, Rui Sheng Zhao, Pei Zhao, Qiao Zhi Li and Xiang Zhao*

J. Phys. Chem. C, 2018, 122, 13148−13155.

DOI: 10.1021/acs.jpcc.8b02192

[11] Sc₂O@C_s(126339)-C₉₂: Di-scandium Oxide Cluster Encapsulated into a Large Fullerene Cage

Yong Xin Gu, Qiao Zhi Li, De Huai Li, Rui Sheng Zhao and Xiang Zhao*

Chem. Phys. Lett. 2018, 698, 77-84.

DOI: 10.1016/j.cplett.2018.03.003

[10] Insight into the Thermodynamically Preferred V₃N@I_h(31924)-C₈₀ and Acknowledged V_xSc_3-xN@I_h(31924)-C₈₀ (x = 0, 1 and 2)

Meng Yang Li, Yao Xiao Zhao, Kun Yuan, Rui Sheng Zhao, Pei Zhao and Xiang Zhao*

Carbon 2018, 132, 312-322.

DOI: 10.1016/j.carbon.2018.02.054

2017

[9] Quantum Chemical Insight into La₂C₉₆: Metal Carbide Fullerene La₂C₂@C₉₄ versus Dimetallofullerene La₂@C₉₆

Rui Sheng Zhao, Kun Yuan, Sheng Dun Zhao, Xiang Zhao* and Masahiro Ehara

Inorg. Chem. 2017, 56, 11883-11890.

DOI: 10.1021/acs.inorgchem.7b01833

[8] Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc₂C₇₀

Rui Sheng Zhao, Kun Yuan, Sheng Dun Zhao, Masahiro Ehara, Shigeru Nagase, Josep M. Poblet and Xiang Zhao*

J. Phys. Chem. C 2017, 121, 20481-20488.

DOI: 10.1021/acs.jpcc.7b06111

[7] 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

2016

[6] Warning to Theoretical Structure Elucidation of Endohedral Metallofullerenes

Rui-Sheng Zhao, Yi-Jun Guo, Pei Zhao, Masahiro Ehara, Shigeru Nagase and Xiang Zhao*

J. Phys. Chem. C 2016, 120, 1275-1283.

DOI:10.1021/acs.jpcc.5b09403

[5] Single Step Stone‒Wales Transformation Linking Two Thermodynamically Stable Sc₂O@C₇₈ Isomers

Pei Zhao, Meng-Yang Li, Yi-Jun Guo, Rui-Sheng Zhao and Xiang Zhao*

Inorg. Chem. 2016, 55, 2220-2226.

DOI:10.1021/acs.inorgchem.5b02591

[4] Sm@C₁(153491)-C₉₄: A Missing Isomer from Sm@C₉₄ Mono-Metallofullerenes

Pei Zhao, Yi-Jun Guo, Rui-Sheng Zhao and Xiang Zhao*

Chem. Phys. Lett. 2016, 644, 35-40.

DOI:10.1016/j.cplett.2015.11.030

2015

[3] Molecular-Level Insights into Intrinsic Peroxidase-Like Activity of Nanocarbon Oxides

Rui-Sheng Zhao, Xiang Zhao* and Xing-Fa Gao

Chem.-Eur. J. 2015, 21, 960-964.

DOI:10.1002/chem.201404647

2014

[2] Quantum Chemical Insights into Regioselective Hydrolysis of C₆₀F₃₆

Rui-Sheng Zhao and Xiang Zhao*

Rsc Adv. 2014, 4, 62465-62471.

DOI:10.1039/c4ra10492g

2013

[1] Density Functional Theory Study on Configurations and Electronic Properties of Periodic Nanoridges

Rui-Sheng Zhao, Jing-Shuang Dang, Tao Yang and Xiang Zhao*

Comp. Mater. Sci. 2013, 77, 312-315.

DOI:10.1016/j.commatsci.2013.04.019