Basic Information

 

Name	杨 涛
Profession	德国洪堡学者
Native place	陕西
Hobby	篮球
E-mail	yang@ims.ac.jp

 

 

 

Research Fields

a) 富勒烯及纳米碳管的物理与化学性质的理论研究

b) 金属催化性质的理论研究

 

Honors & Awards

Publications

2016

[25] Effective Derivatization and Extraction of Insoluble Missing Lanthanum Metallofullerenes La@C_2n (n = 36-38) with Iodobenzene

Yutaka Maeda, Takayoshi Tsuchiya, Takashi Kikuchi, Hidefumi Nikawa, Tao Yang, Xiang Zhao*, Zdenek Slanina, Mitsuaki Suzuki, Michio Yamada, Yong-Fu Lian, Shigeru Nagase, Xing Lu and Takeshi Akasaka

Carbon 2016, 98, 67-73.

DOI:10.1016/j.carbon.2015.10.088

 

 

2015

[24] (2+2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M₃N@C₈₀ (M = Sc, Y): A Rotating-Intermediate Mechanism

Tao Yang, Shigeru Nagase, Takeshi Akasaka, Josep M. Poblet, K. N. Houk, Masahiro Ehara and Xiang Zhao*

J. Am. Chem. Soc. 2015, 137, 6820-6828.

DOI:10.1021/jacs.5b01444

 

 

[23] 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

 

 

[22] 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

[21] 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

 

 

[20] 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

 

 

[19] Diels‒Alder Reaction on Free C₆₈ Fullerene and Endohedral Sc₃N@C₆₈ Fullerene Violating the Isolated Pentagon Rule: Importance of Pentagon Adjacency

Tao Yang, Xiang Zhao*, Shigeru Nagase and Takeshi Akasaka

Chem. Asian J. 2014, 9, 2604-2611.

DOI:10.1002/asia.201402435

 

 

[18] Carbide Clusterfullerene Gd₂C₂@C₉₂ vs Dimetallofullerene Gd₂@C₉₄: A Quantum Chemical Survey

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

Inorg. Chem. 2014, 53, 2012-2021.

DOI:10.1021/ic4022933

 

 

[17] Sc₂S@C₆₈: An Obtuse Di-Scandium Sulfide Cluster Trapped in a C_2v Fullerene Cage

Yi-Jun Guo, Bo-Chao Gao, Tao Yang, Shigeru Nagase and Xiang Zhao*

Phys. Chem. Chem. Phys. 2014, 16, 15994-16002.

DOI:10.1039/c4cp01218f

 

 

2013

[16] 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

 

[15] Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc₂S@C₇₀: Does It Possess the Conventional D_5h Cage?

Tao Yang, Xiang Zhao* and Shigeru Nagase

Chem.-Eur. J. 2013, 19, 2649-2654.

DOI:10.1002/chem.201203388

 

[14] 1,3-Dipolar Cycloadditions of Stone‒Wales Defective Single-Walled Carbon Nanotubes: A Theoretical Study

Tao Yang, Xiang Zhao* and Shigeru Nagase

J. Comput. Chem. 2013, 34, 2223-2232.

DOI:10.1002/jcc.23368

 

[13] Cycloaddition of Benzyne to Armchair Single-Walled Carbon Nanotubes: 2+2 or 4+2 ?

Tao Yang, Xiang Zhao* and Shigeru Nagase

Org. Lett. 2013, 15, 5960-5963.

DOI:10.1021/ol402811b

 

[12] Missing Metallofullerene Yb@C₇₂: A Density Functional Theory Survey

Tao Yang and Xiang Zhao*

Chem. Phys. 2013, 423, 173-177.

DOI:10.1016/j.chemphys.2013.07.010

 

[11] La₂@C_s(17490)-C₇₆: A New Non-IPR Dimetallic Metallofullerene Featuring Unexpectedly Weak Metal-Pentalene Interactions

Mitsuaki Suzuki, Naomi Mizorogi, Tao Yang, Filip Uhlik, Zdenek Slanina, Xiang Zhao*, Michio Yamada, Yutaka Maeda, Tadashi Hasegawa, Shigeru Nagase, Xing Lu and Takeshi Akasaka

Chem.-Eur. J. 2013, 19, 17125-17130.

DOI:10.1002/chem.201302821

 

2012

[10] 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

 

[9] Violating the Isolated Pentagon Rule (IPR): Endohedral Non-IPR C₉₈ Cages of Gd₂@C₉₈

Xiang Zhao*, Wei-Yin Gao, Tao Yang, Jia-Jia Zheng, Le-Sheng Li, Ling He, Rui-Jun Cao and Shigeru Nagase

Inorg. Chem. 2012, 51, 2039-2045.

DOI:10.1021/ic201585j

 

[8] 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

 

[7] Structural Determination on Yb@C₇₈ Reveals an Unexpected Relationship of Yb@C_2n (2n = 74-80)

Tao Yang, Xiang Zhao* and Shigeru Nagase

J. Phys. Chem. C 2012, 116, 21640-21645.

DOI:10.1021/jp3076904

 

[6] Is the Isolated Pentagon Rule Always Satisfied for Metallic Carbide Endohedral Fullerenes?

Tao Yang, Xiang Zhao*, Sheng-Tao Li and Shigeru Nagase

Inorg. Chem. 2012, 51, 11223-11225.

DOI:10.1021/ic3014514

 

[5] Large Gadolinium Nitride Cluster Encapsulated inside a Non-IPR Carbon Cage: A Theoretical Characterization on Gd₃N@C₇₈

Tao Yang, Xiang Zhao*, Le-Sheng Li, Jia-Jia Zheng and Wei-Yin Gao

Chemphyschem 2012, 13, 449-452.

DOI:10.1002/cphc.201100767

 

[4] Surface Electrostatic Potential Transformation of Nanodiamond Induced by Graphitization

Qian Xu, Tao Yang, Sheng-Tao Li and Xiang Zhao*

J. Chem. Phys. 2012, 137, 154702.

DOI:10.1063/1.4758474

 

2011

[3] Non-IPR Endohedral Fullerene Yb@C₇₆: Density Functional Theory Characterization

Tao Yang, Xiang Zhao*, Qian Xu, Cai-Hua Zhou, Ling He and Shigeru Nagase

J. Mater. Chem. 2011, 21, 12206-12209.

DOI:10.1039/c1jm12230d

 

[2] Can a Metal-Metal Bond Hop in the Fullerene Cage?

Tao Yang, Xiang Zhao* and Eiji Osawa

Chem.-Eur. J. 2011, 17, 10230-10234.

DOI:10.1002/chem.201101233

 

[1] Di-Lanthanide Encapsulated into Large Fullerene C₁₀₀: A DFT Survey

Tao Yang, Xiang Zhao* and Shigeru Nagase

Phys. Chem. Chem. Phys. 2011, 13, 5034-5037.

DOI:10.1039/c0cp01840f