Journal Papers

*为通讯作者,#为共同第一作者

 

Selected Publications(代表性工作)

 

1. (a) G.-L. Hou*, T. Yang*, M. Li, J. Vanbuel, O. V. Lushchikova, P. Ferrari, J. M. Bakker, E. Janssens*

         Water Splitting by C60-Supported Vanadium Single Atoms 

         Angewandte Chemie International Edition, 2021, 60, 27095-27101.

    (b) M. Li, T. Yang*, J. M. Bakker, E. Janssens, G.-L. Hou*

         Unveiling the role of C60-sopported vanadium single atoms for catalytic overall water splitting

         Cell Reports Physical Science, 2022, 3, 100910. 

    本系列工作利用原子团簇C60V作为模型,阐明凝聚相碳基材料负载单原子催化制氢机制,在原子水平上揭示载体作用。

    WileyChem: https://mp.weixin.qq.com/s/lmGR5J2P209C89Y2_RvYQw

    纳米人:http://www.nanoer.net/showinfo-4-36325.html

    西安交通大学:http://news.xjtu.edu.cn/info/1033/183499.htm

    西安交通大学物理学院:http://phy.xjtu.edu.cn/info/1158/7869.htm

    催化开天地:https://mp.weixin.qq.com/s/O1Lcx4slVWxp3BOBnLVSGg

 

2. J. Jin#T. Yang#, K. Xin, G. Wang, X. Jin, M. Zhou,* G. Frenking*

   Octacarbonyl Anion Complexes of Group-Three Elements [TM(CO)8]- (TM = Sc, Y, La) and the 18-Electron Rule

   Angewandte Chemie International Edition, 2018, 57, 6236–6241.

   提出突破经典18电子规则的稳定20电子羰基团簇,所建立的立方体配位场理论模型被用于阐明后续发现的一系列团簇(Science 2018, 361, 912;Nature Commun. 2019, 10, 3375等)。

   Highlighted by Xue-Ming Yang (杨学明),Natl. Sci. Rev. 2019, 6, 8-9。

 

3. T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. N. Houk,* M. Ehara, X. Zhao*

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

    Journal of the American Chemical Society, 2015, 137, 6820-6828.

   提出(2 + 2)成环三步动力学机制,更新了经典(2 + 2)二步成环机制(R. B. Woodward, R. Hoffmann, Angew. Chem. Int. Ed. Engl. 1969, 8, 781)

 

4. T. Yang, X. Zhao,* S.-T. Li, S. Nagase

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

    Inorganic Chemistry, 2012, 51, 11223-11225.

    提出了违反孤立五元环规则(富勒烯发现者之一H. W. Kroto Nature, 1987, 329, 529)的内嵌金属碳烯富勒烯,为建立富勒烯生成机制模型提供了关键结构信息。

    实验验证报道见Nature Chemistry, 2013, 5, 880。

 

5. T. Yang, X. Zhao,* E. Osawa,

    Can a Metal-Metal Bond Hop in the Fullerene Cage?

    Chemistry-A European Journal, 2011, 17, 10230-10234.

    原子间相互作用是物质结构与转化规律的核心。本工作发现了富勒烯内金属-金属共价成键作用,为理解限域内金属间相互作用机制提供了新思路。

    实验验证报道见J. Am. Chem. Soc. 2017, 139, 9979;Chem. Sci. 2019, 10, 829。

 

6. X. Ren*, J. Zhou, E. Wang, T. Yang, Z. Xu, N. Sisourat, T. Pfeifer, A. Dorn

   Ultrafast energy transfer between π-stacked aromatic rings upon inner-valence ionization,

   Nature Chemistry, 2022, 14, 232-238.

   原子/分子间库伦衰变机制(interatomic/intermolecular Coulombic decay, ICD)是发生在弱束缚原子/分子团簇中快速电子衰变机制。本工作以苯分子团簇(C6H6)2为模型,运用实验结合理论的方法揭示了有机生物分子中同样存在分子间库伦衰变机制。此机制将对苯环结构产生不可逆破坏,并释放出具有生物毒性的分子自由基与低能电子。该研究工作为解析生物大分子结构和动力学、揭示DNA辐照损伤机理开辟了新的途径。

   国家自然科学基金委员会:https://www.nsfc.gov.cn/publish/portal0/tab448/info82724.htm

   西安交通大学: http://news.xjtu.edu.cn/info/1004/175405.htm

   高分子科学前沿:https://mp.weixin.qq.com/s/CKtXVUzkursuaF1crPaysA


7. T.-F. Leung, D. Jiang, M.-C. Wu, D. Xiao, W.-M. Ching, G. P. A. Yap, T. Yang, L. Zhao*, T.-G. Ong*, G. Frenking*

   Isolable dicarbon stabilized by a single phosphine ligand

   Nature Chemistry, 2021, 13, 89-93.

   双原子分子“C2”是富勒烯及衍生物、碳纳米管等碳团簇生成机制中的基本结构单元。本工作利用膦配体首次实现了对C2的捕捉与稳定,电子结构理论计算与成键分析揭示了分子内相互作用方式与稳定性根源,被评审人认为是具有开创性的研究成果(ground-breaking work)。

 

 

Full Publication List(全部论文列表)

 

2022

63. M. Li, T. Yang*, J. M. Bakker, E. Janssens, G.-L. Hou*

     Unveiling the role of C60-sopported vanadium single atoms for catalytic overall water splitting

     Cell Reports Physical Science, 2022, 3, 100910. 

     西安交通大学:http://news.xjtu.edu.cn/info/1033/183499.htm

     西安交通大学物理学院:http://phy.xjtu.edu.cn/info/1158/7869.htm

     催化开天地:https://mp.weixin.qq.com/s/O1Lcx4slVWxp3BOBnLVSGg

 

62. X. Li, T. Yang*, J. Zhou*

     Synergetic ligand and size effects of boron cage based electrolytes in Li-ion batteries

     Physical Chemistry Chemical Physics, 2022, 24, 11345-11352. 

 

61. D. Liu, S. Xu, G. Pei, J. Xu, X. Zhao, C. Kong*, Z. Yang, T. Yang*

     Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl Clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)

     Jounral of Computational Chemistry, 2022, 43, 828-838. 

     Dedicated to Professor Gernot Frenking on the occasion of his 75th birthday

 

60. X. Ren*, J. Zhou, E. Wang, T. Yang, Z. Xu, N. Sisourat, T. Pfeifer, A. Dorn

     Ultrafast energy transfer between π-stacked aromatic rings upon inner-valence ionization

     Nature Chemistry, 2022, 14, 232-238.

     国家自然科学基金委:https://www.nsfc.gov.cn/publish/portal0/tab448/info82724.htm

     西安交通大学: http://news.xjtu.edu.cn/info/1004/175405.htm

     高分子科学前沿:https://mp.weixin.qq.com/s/CKtXVUzkursuaF1crPaysA

 

59. H. Lu, S.-W. Liu, M. Li, B. Xu*, L. Zhao, T. Yang*, G.-L. Hou*

     Stabilizing the Exotic Carbonic Acid by Bisulfate Ion (invited contribution)

     Molecules, 2022, 27, 8. 

 

2021

58. G.-L. Hou*, T. Yang*, M. Li, J. Vanbuel, O. V. Lushchikova, P. Ferrari, J. M. Bakker, E. Janssens*

      Water Splitting by C60-Supported Vanadium Single Atoms

      Angewandte Chemie International Edition, 2021, 60, 27095-27101.

      Highligthed by WileyChem: https://mp.weixin.qq.com/s/lmGR5J2P209C89Y2_RvYQw

                                       纳米人:http://www.nanoer.net/showinfo-4-36325.html

 

57. X. Lai, B. Wang, H. Cai, H. Hao, J. Li, T. Yang*, S. Yang*

     Understanding the doping effect on hydrogen evolution activity of transition-metal phosphides: Modeled with Ni2P

     Applied Catalysis B: Environmental, 2021, 295, 120283.

 

56. J. Xu#, M. Li#, S. Xu,G. Pei, C. Kong, X. Ren, Z. Yang, T. Yang*, J. Zhou*, G.-L. Hou*

     Designing stable closo-B12 dianions in silico for Li- and Mg-ion battery applications

     Inorganic Chemistry Frontiers, 2021, 8, 5201-5208.

 

55. J. Zhou, Y. Li, Y. Wang, S. Jia, X. Xue, T. Yang, Z. Zhang, A. Dorn, X. Ren*

     Ultrafast ring-opening fragmentation dynamics of C6H63+ induced by electron-impact ionization

     Physical Review A, 2021, 104, 032807.

 

54. S. Xu, M. Li, G. Pei, X. Zhao, J. Xu, C. Kong*, Z. Yang, T. Yang*

   Theoretical Insight into 20-Electron Transition Metal Complexes (C5H5)2TM(E1E2)2 (TM = Cr, Mo, W; E1E2 = CO, N2, BF): Stabilities, Electronic Structures, and Bonding Nature

      physica status solidi b-basic solid state research, 2021, 258, 2100417.

 

53. S. Bai#, L.-L. Ma#, T. Yang, F. Wang, L.-F. Wang, F. E. Hahn, Y.-Y. Wang, Y.-F. Han*

     Supramolecular-induced regiocontrol over the photochemical [4 + 4] cyclodimerization of NHC- or azole-substituted anthracenes

      Chemical Science, 2021, 12, 2165-2171.

 

52. R. Yu, S. Xu, M.-h. Wang, T. Yang*, Z.-h. Cui*

      Metallocene: multi-layered molecular rotors

      Dalton Transactions, 2021, 50, 14156-14162.

 

51. X. Zhao, G. Pei, S. Xu, C. Kong, Z. Yang, T. Yang*

     Endohedral group-14-element clusters TM@E9 (TM = Co, Ni, Cu; E = Ge, Sn, Pb) and their low-dimensional nanostructures: a first-principles study

     Physical Chemistry Chemical Physics, 2021, 23, 20654-20665. 

 

50. J. Xu#, M. Li#, S. Xu, G. Pei, X. Zhao, C. Kong, Z. Yang, T. Yang*, G.-L. Hou*

     Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11] and [B12(OBO)11] 

     ChemPhysChem, 2021, 22, 2240-2246.

 

49. G. Pei, C.-C. Shu, Z.-M. Sun*, T. Yang* 

     Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)

      Physical Chemistry Chemical Physics, 2021, 23, 18640-18646. 

 

48. S. Xu, M. Li, G. Pei, P. Zhao, X. Zhao, G. Wu, C. Kong, Z. Yang, M. Ehara, T. Yang* 

    Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W)

      Journal of Physical Chemistry A, 2021, 125, 721-730. 

 

47. C. Ma, J. Zhou, E. Wang, T. Yang, X. Ren*

     Formation of H3O+ in the Ionization and Fragmentation of Ethanol Induced by Electron Beam Irradiation

      Laser and Particle Beams, 2021, DOI:10.1155/2021/6616439. 

 

46. T.-F. Leung, D. Jiang, M.-C. Wu, D. Xiao, W.-M. Ching, G. P. A. Yap, T. Yang, L. Zhao*, T.-G. Ong*, G. Frenking*

      Isolable dicarbon stabilized by a single phosphine ligand

      Nature Chemistry, 2021, 13, 89-93. 

 

2020

45. G. Pei, P.  Zhao, S. Xu, X. Zhao, C. Kong, Z. Yang, M. Ehara*, T. Yang* 

     Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN, or NO+) 

     ChemistryOpen, 2020, 9, 1195-1201. 

 

44.  L. Li, B. Wang, G. Zhang, T. Yang, S. Yang, S. Yang* 

   Electrochemically Modifying the Electronic Structure of IrO2 Nanoparticles for Overall Electrochemical Water Splitting with Extensive Adaptability

      Advanced Energy Materials, 2020, 10, 2001600.

 

43. X. Zhao, C. Kong, Z. Yang*, T. Yang* 

      Probing Pdn (n= 1-5) Clusters on Rutile TiO2 Surfaces by Using First-Principle Calculations

      ChemistrySelect, 2020, 5, 6939-6945. 

 

42. B. Ma, C. Kong, J. Lv, X. Zhang, S. Yang, T. Yang*, Z. Yang* 

      Cu-Cu2O heterogeneous architecture for the enhanced CO catalytic oxidation

      Advanced Materials Interfaces, 2020, 7, 1901643.

 

41. K. Liu#, X. Zhao#(赵芯田,课题组硕士生), G. Ren, T. Yang, Y. Ren, A. F. Lee, Y. Su, X. Pan, J. Zhang, Z. Chen, J. Yang, X. Liu, T. Zhou, W. Xi, J. Luo, C. Zeng, H. Matsumoto, W. Liu, Q. Jiang, K. Wilson, A. Wang, B. Qiao*, W. Li*, T. Zhang* 

   Strong metal-support interaction promoted scalable production of thermally stable single-atom catalysts,

    Nature Communcations202011, 1263.

 

40. L. Li#, G. Zhang#, B. Wang, T. Yang*, S. Yang* 

    Electrochemical formation of PtRu bimetallic nanoparticles for highly efficient and pH-universal hydrogen evolution reaction

     Journal of Materials Chemistry A20208, 2090-2098.

 

39. L. Xiong, B. Wang, H. Cai, T. Yang*, L. Wang, S. Yang*

     Neighboring effect induced by V and Cr doping in FeCoP nanoarrays for the hydrogen evolution reaction with Pt-like performance

     Journal of Materials Chemistry A20208, 1184-1192.

     入选该期刊热门论文(J. Mater. Chem. A Hot Papers)。

 

38. T. Yang*, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara*

    Reaction mechanism, norbornene and ligand effects, and origins of meta-selectivity of Pd/norbornene-catalyzed C–H activation

     Chemical Science202011, 113-125.

 

2019

37. T. Yang, D. M. Andrada, G. Frenking*

     Dative versus electron-sharing bonding in N-imides and phosphane imides R3ENX and relative energies of the R2EN(X)R isomers (E = N, P; R = H, Cl, Me, Ph; X = H, F, Cl)

     Molecular Physics, 2019, 117, 1306-1314.

     纪念Prof. Dieter Cremer (Southern Methodist University)特别卷

 

2018

36. J. Jin#T. Yang#, K. Xin, G. Wang, X. Jin, M. Zhou,* G. Frenking*

    Octacarbonyl Anion Complexes of Group-Three Elements [TM(CO)8]- (TM = Sc, Y, La) and the 18-Electron Rule 

    Angewandte Chemie International Edition, 2018, 57, 6236–6241.

    提出的立方体配位场理论被成功用于解释后续发现的一系列金属配合物(见Science 2018, 361, 912;Nature Communcations, 2019, 10, 3375等)

 

35. T. Iwasaki,* A. Fukuoka, W. Yokoyama, X. Min, I. Hisaki, T. Yang,* M. Ehara,* H. Kuniyasua, N. Kambe*

   Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions

     Chemical Science, 2018, 9, 2195–2211.

     被期刊SYNFACTS亮点评论(Synfacts, 2018, 14, 0303)。

 

34. S. Kundu, S. Sinhababu, M. M. Siddiqui, A. V. Luebben, B. Dittrich,* T. Yang, G. Frenking,* H. W. Roesky*

    Comparison of Two Phosphinidenes Binding to Silicon (IV) dichloride as well as to Silylene

     Journal of the American Chemical Society, 2018, 140, 9409-9412.

 

33. T. Yang, D. M. Andrada, G. Frenking*

    Dative versus Electron-Sharing Bonding in N-Oxides and Phosphane Oxides R3EO and Relative Energies of the R2EOR Isomers (E = N, P; R = H, F, Cl, Me, Ph). A Theoretical Study

     Physical Chemistry Chemical Physics, 2018, 20, 11856–11866.

 

32. Z. Wu, R. Feng, J. Xu, Y. Lu, B. Lu, T. Yang, G. Frenking,* T. Trabelsi, J. S. Francisco,* X. Zeng*

     Photoinduced Sulfur-Nitrogen Bond Rotation and Thermal Nitrogen Inversion in Heterocumulene OSNSO

     Journal of the American Chemical Society, 2018, 140, 1231−1234.

 

31. T. Iwasaki,* X. Min, A. Fukuoka, L. Zhu, R. Qiu,* T. Yang, M. Ehara, A. Sudalai, N. Kambe*

     Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1, 3-Dienes

     The Journal of Organic Chemistry, 2018, 83, 9267–9277.

     被期刊SYNFACTS亮点评论(Synfacts, 2018, 14, 0968)

 

2017

30. T. Yang,* R. Fukuda,* R. Cammi,* M. Ehara*

    Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure

     Journal of Physical Chemistry A, 2017, 121, 4363–4371.

 

29. T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki,* M. Ehara*

     A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M =Pd, Fe, Co, and Ni)

     ChemCatChem, 2017, 9, 1222–1229.

     入选该期刊2016-2017两年内最热门论文(Top 20 Most Downloaded Articles)

 

28. Y. Morisawa,* S. Tachibana, A. Ikehata, T. Yang, M. Ehara, Y. Ozaki*

      Changes in Electronic States of Low-temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO gap

      ACS Omega, 2017, 2, 618-625.

 

27. T. Yang,* M. Ehara*

    Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2 + 2 + 2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes

     The Journal of Organic Chemistry, 2017, 82, 2150-2159.

 

26. T. Yang, M. Ehara*

     Probing Electronic Structure of Con (n = 1–5) Clusters on γ-Al2O3 Surfaces by First-Principle Calculations

     Physical Chemistry Chemical Physics, 2017, 19, 3679-3687.

 

2016

25. Y. Maeda, T. Tsuchiya, T. Kikuchi, H. Nikawa, T. Yang, X. Zhao,* Z. Slanina, M. Suzuki, M. Yamada, Y. Lian, S. Nagase, X. Lu, T. Akasaka*

    Effective Derivatization and Extraction of Insoluble Missing Lanthanum Metallofullerenes La@C2n (n = 36-38) with Iodobenzene 

     Carbon, 2016, 98, 67-73.

 

2015

24. T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. N. Houk,* M. Ehara, X. Zhao*

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

     Journal of the American Chemical Society, 2015, 137, 6820-6828.

 

23. Y.-J. Guo, X. Zhao,* P. Zhao, T. Yang 

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

    Journal of Physical Chemistry A, 2015, 119, 10428–10439.

 

22. Y.-J. Guo, H. Zheng, T. Yang, S. Nagase, X. Zhao*

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

     Inorganic Chemistry, 2015, 54, 8066–8076.

 

2014

21. T. Yang, X. Zhao,* S. Nagase, T. Akasaka

    Diels-Alder Reaction on the Free C68 Fullerene and Endohedral Sc3N@C68 Fullerene Violating the Isolated Pentagon Rule: The Importance of the Pentagon Adjacency

    Chemistry-An Asian Journal, 2014, 9, 2604-2611.

 

20. Y.-J. Guo, T. Yang, S. Nagase, X. Zhao*

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

     Inorganic Chemistry, 2014, 53, 2012-2021.

 

19. P. Zhao, T. Yang, Y.-J. Guo, J.-S. Dang, X. Zhao,* S. Nagase,

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

     Journal of Computational Chemistry, 2014, 35, 1657-1663.

 

18. Y.-J. Guo, B.-C. Gao, T. Yang, S. Nagase. X. Zhao*

    Sc2S@C68: an Obtuse Di-scandium Sulfide Cluster Trapped in a C2v Fullerene Cage

     Physical Chemistry Chemical Physics, 2014, 16, 15994-16002.

 

17. K. Yuan, Y.-J. Guo, T. Yang, J.-S. Dang, P. Zhao, Q.-Z. Li, X. Zhao*

    Theoretical Insights into the Host–Guest Interactions Between [6] Cycloparaphenyleneacetylene and Its Anthracene-Containing Derivative and Fullerene C70 

     Journal of Physical Organic Chemistry, 2014, 27, 772–782.

 

2013

16. T. Yang, X. Zhao,* S. Nagase*

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

     Organic Letters, 2013, 15, 5960-5963.

 

15. T. Yang, X. Zhao,* S. Nagase 

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

    Journal of Computational Chemistry, 2013, 34, 2223-2232. (内封面文章)

 

14. T. Yang, X. Zhao,* S. Nagase

    Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess the Conventional D5h Cage?

    Chemistry-A European Journal, 2013, 19, 2649-2654.

 

13. M. Suzuki, N. Mizorogi, T. Yang, F. Uhlik, Z. Slanina, X. Zhao, M. Yamada, Y. Maeda, T. Hasegawa, S. Nagase,* X. Lu,* T. Akasaka*

    La2@Cs(17490)-C76: A New Non-IPR Dimetallic Metallofullerene Featuring Unexpectedly Weak Metal–Pentalene Interactions

    Chemistry-A European Journal, 2013, 19, 17125-17130.

 

12. T. Yang, X. Zhao*

     Missing Metallofullerene Yb@C72: A Density Functional Survey

     Chemical Physics, 2013, 423, 173-177.

 

11. R.-S. Zhao, J.-S. Dang, T. Yang, X. Zhao*

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

    Computational Materials Science, 2013, 77, 312-315.

 

10. T. Yang, X. Zhao,* S.-T. Li, S. Nagase

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

     Inorganic Chemistry, 2012, 51, 11223-11225.

     提出了违反孤立五元环规则的金属碳烯内嵌富勒烯,实验验证报道见Nature Chemistry, 2013, 5, 880。

 

2012

9. T. Yang, X. Zhao,* S. Nagase

   Structural Determination on Yb@C78 Reveals an Unexpected Relationship of Yb@C2n (2n = 74-80)

   Journal of Physical Chemistry C, 2012, 116, 21640-21645.

 

8. T. Yang, X. Zhao,* Q. Xu, H. Zheng, W.-W. Wang, S.-T. Li

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

   Dalton Transactions, 2012, 41, 5294-5300.

 

7. H. Zheng, X. Zhao,* W.-W. Wang, T. Yang, S. Nagase

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

   Journal of Chemical Physics, 2012, 137, 014308.

 

6. T. Yang, X. Zhao,* L.-S. Li, J.-J. Zheng, W.-Y. Gao

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

   ChemPhysChem, 2012, 13, 449-452.

 

5. X. Zhao,* W.-Y. Gao, T. Yang, J.-J. Zheng, L.-S. Li, L. He, R.-J. Cao, S. Nagase

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

   Inorganic Chemistry, 2012, 51, 2039-2045.

 

4. Q. Xu, T. Yang, S.-T. Li, X. Zhao*

   Surface Electrostatic Potential Transformation of Nanodiamond Induced by Graphitization

   Journal of Chemical Physics, 2012, 137, 154702.

 

2011 

3. T. Yang, X. Zhao,* E. Osawa

    Can a Metal-Metal Bond Hop in the Fullerene Cage?

    Chemistry-A European Journal, 2011, 17, 10230-10234.

    提出了富勒烯内金属-金属共价键作用,实验验证报道见J. Am. Chem. Soc. 2017, 139, 9979;Chem. Sci. 2019, 10, 829。

 

2. T. Yang, X. Zhao,* Q. Xu, C. Zhou, L. He, S. Nagase

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

    Journal of Materials Chemistry, 2011, 21, 12206-12209.

     实验验证报道见Inorg. Chem. 201554, 4342。

 

1. T. Yang, X. Zhao,* S. Nagase

    Di-lanthanide Encapsulated into Large Fullerene C100: A DFT Survey

    Physical Chemistry Chemical Physics, 2011, 13, 5034-5037.

     实验验证报道见J. Am. Chem. Soc. 2011, 133, 15338。

 

 

For full publications and citations, please visit the websites below:

Researcher ID: http://www.researcherid.com/rid/C-4134-2017

ORCID:  http://orcid.org/0000-0003-1634-6025

Google Scholar: https://scholar.google.com/citations?user=skI5TbwAAAAJ&hl=zh-CN