Basic Information

Research Fields

  内包金属富勒烯的理论研究

Honors & Awards

Publications

2018

[16] Unexpected diverseness on electronic density and bonding behaviours for Sc₂X@C_2v(63751)-C₈₆ and Sc₂X@C₁(63755)-C₈₆ (X = S and O)

Meng Yang Li, Jin Bo Cui, Yao Xiao Zhao, Pei Zhao, Qiao Zhi Li and Xiang Zhao*

Chem. Phys. Lett. 2018, 707, 93-100.

DOI: 10.1016/j.cplett.2018.07.035

[15] 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

[14] 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

[13] Theoretical Insights into Monometallofullerene Th@C₇₆: Strong Covalent Interaction between Thorium and the Carbon Cage

Pei Zhao, Xiang Zhao* and Masahiro Ehara

Inorg. Chem. 2018, 57, 2961-2964.

DOI: 10.1021/acs.inorgchem.7b03114

2017

[12] Theoretical Insight into Sc₂C₇₆: Carbide Clusterfullerene Sc₂C₂@C₇₄ vs Dimetallofullerene Sc₂@C₇₆

Pei Zhao, Xiang Zhao* and Masahiro Ehara

Inorg. Chem. 2017, 56, 10195-10203.

DOI: 10.1021/acs.inorgchem.7b00760

[11] Stabilization of Giant Fullerenes C₂(41)-C₉₀, D₃(85)-C₉₂, C₁(132)-C₉₄, C₂(157)-C₉₆, and C₁(175)-C₉₈ by Encapsulation of a Large La₂C₂ Cluster: The Importance of Cluster–Cage Matching

Sha-Sha Zhao, Pei Zhao, Wen-Ting Cai, Li-Piao Bao, Mu-Qing Chen, Yun-Peng Xie, Xiang Zhao and Xing Lu

J. Am. Chem. Soc. 2017, 139, 4724-4728.

DOI: 10.1021/jacs.6b11970

2016

[10] Regioselectivity of Sc₂C₂@C_3v(8)-C₈₂: Role of the Sumanene-Type Hexagon in Diels–Alder Reaction

Pei Zhao, Xiang Zhao* and Masahiro Ehara

J. Org. Chem. 2016, 81, 8169-8174.

DOI:10.1021/acs.joc.6b00947

[9] Sc₃N@C_s(39715)-C₈₂: A Missing Isomer Linked to Sc₃N@C_2v(39718)-C₈₂ by a Single Step Stone‒Wales Transformation

Wen-Juan Guan, Pei Zhao, Qiao-Zhi Li, Shigeru Nagase, Masahiro Ehara and Xiang Zhao*

RSC Adv. 2016, 6, 75588-75593.

DOI:10.1039/C6RA12774F

[8] Theoretical Survey on M@C₈₀ (M = Ca, Sr, and Ba): Behavior of Different Alkaline Earth Metal Impacting the Chemical Stability and Electronic Properties

Jin-Bo Cui, Yi-Jun Guo, Qiao-Zhi Li, Pei Zhao and Xiang Zhao*

Chem. Phys. 2016, 474, 7-17.

DOI:10.1016/j.chemphys.2016.04.003

[7] 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

[6] 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

[5] 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

[4] Bingel‒Hirsch Reaction Mechanisms on TiSc₂N@I_h-C₈₀: the Role of Endohedral Titanium Nitride

Pei Zhao, Jing-Shuang Dang and Xiang Zhao*

Phys. Chem. Chem. Phys. 2016, 18, 9709-9714.

DOI:10.1039/C6CP00389C

2015

[3] Theoretical Insight into Sc₂O@C₈₄: Interplay between Small Cluster and Large Carbon Cage

Yi-Jun Guo, Xiang Zhao*, Pei Zhao and Tao Yang

J. Phys. Chem. A 2015, 119, 10428-10439.

DOI:10.1021/acs.jpca.5b07336

2014

[2] Dimetallic Sulfide Endohedral Metallofullerene Sc₂S@C₇₆: Density Functional Theory Characterization

Pei Zhao, Tao Yang, Yi-Jun Guo, Jing-Shuang Dang, Xiang Zhao* and Shigeru Nagase

J. Comput. Chem. 2014, 35, 1657-1663.

DOI:10.1002/jcc.23671

[1] Theoretical Insights into the Host‒Guest Interactions between [6]Cycloparaphenyleneacetylene and Its Anthracene-Containing Derivative and Fullerene C₇₀

Kun Yuan, Yi-Jun Guo, Tao Yang, Jing-Shuang Dang, Pei Zhao, Qiao-Zhi Li and Xiang Zhao*

J. Phys. Org. Chem. 2014, 27, 772-782.

DOI:10.1002/poc.3324