*为通讯作者，^#为共同第一作者

 

Book Chapters

 

1. P. Zhao, M. Li, T. Yang*

    Theoretical Prediction of Fullerene Reactivity

    in Handbook of Fullerene Science and Technology (Editors: X. Lu, T. Akasaka, Z. Slanina)

 

 

Journal Publication List（全部论文列表）

 

2024

74. F. Huang, M. Xiong, J. Zhou*, T. Yang*

     Assembly-inspired multiferroicity with nontrivial Chern insulating phase from exohedral metallofullerenes

     Journal of Chemical Physics, 2024, 160, accepted. 

 

73. F. Wang^#, W. Shen^#, Y. Shui^#, J. Chen, H. Wang, R. Wang, X. Wang, J. Wan, M. Zhang*, X. Lu*, T. Yang*, F. Song*

     Electrically controlled nonvolatile switching of single-atom magnetism in a Dy@C₈₄ single-molecule transistor

     Nature Communcations, 2024, 15, 2450.

 

72. D. Liu, Y. Shui, T. Yang*

     Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

     Inorganics, 2024, 12, 40. 

 

2023

71. Y. Shui, D. Liu, P. Zhao, X. Zhao, M. Ehara, X. Lu, T. Akasaka, T. Yang*

     Element effect on endohedral metal-metal-bonding fullerenes M₂@C₈₂ (M = Sc, Y, La, Lu)

     Journal of Chemical Physics, 2023, 159, 244302. 

 

70. H. Gao, M. Xiong, C. Kong, Z. Yang, T. Yang*

     A theoretical study on the hydrated sodium ion-phenylalanine cluster Na⁺(Phe)(H₂O)_n (n= 0-6, Phe = phenylalanine)

     Physical Chemistry Chemical Physics, 2023, 25, 29576. 

 

69. Z. Li, T. Yang*

     Modifying the electron capture decay rate of ⁷Be by using small fullerenes

     Physical Review C, 2023, 108, 054604. 

 

68. L. Qiao, T. Yang*, G. Frenking, Z.-M. Sun*

     [Ga@Bi₁₀(NbMes)₂]³⁻: a linear Nb–Ga^I–Nb filament coordinated by a bismuth cage

     Chemical Communications, 2023, 59, 4024. 

 

67. X.-H. Yue, W.-X. Chen, T. Yang, A. Munoz-Castro, G. Frenking, Z.-M. Sun*

     Carbon-free sandwich compounds based on arsenic and antimony with icosahedral metal cores

     Nature Synthesis, 2023, 2, 423-429. 

     国家自然科学基金委员会：https://m.nsfc.gov.cn/publish/portal0/tab1288/info88794.htm 

 

66. T. Yang, Z. Li, X.-B. Wang, G.-L. Hou*

     Quantitative Descriptions of Dewar-Chatt-Duncanson Bonding Model: A Case Study of Zeise and Its Family Ions

     ChemPhysChem, 2023, 24, e202200835. 

 

2022

65. Y. Shui, G. Pei, P. Zhao*, M. Xiong, S. Li, M. Ehara, T. Yang*

     Understanding electronic structures, chemical bonding, and fluxional behavior of Lu₂@C_2n (2n = 76-88) by a theoretical study

     Journal of Chemical Physics, 2022, 157, 184306. 

 

64. D. Liu, S. Gao, J. Xu, X. Zhang, Z. Yang, T. Yang, B. Wang*, S. Yang, C. Liang, C. Kong*

     Boron induced strong metal-support interaction for high sintering resistance of Pd-based catalysts toward oxygen reduction reactions

     Applied Surface Science, 2022, 604, 154466. 

 

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)

     Journal 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 physics, 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(CNAr^Tripp2)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 Pd_n (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 Communcations, 2020, 11, 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 A, 2020, 8, 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 A, 2020, 8, 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 Science, 2020, 11, 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 Co_n (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@C_2n (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 C_2v 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 D_5h Cage?

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

    实验验证报道见Dalton. Trans. 2016, 45, 8142 (Link)。

 

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@C_s(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.

 

2012

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 (Link)。

 

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

   Structural Determination on Yb@C₇₈ Reveals an Unexpected Relationship of Yb@C_2n (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-金属共价成键作用，实验验证报道见J. Am. Chem. Soc. 2017, 139, 9979 (Link)；Chem. Sci. 2019, 10, 829 (Link)。

 

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. 2015, 54, 4342 (Link)。

 

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 (Link)。

 

 

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