Full Publications

2024

68) L. Y. Liu, J. Li, S. Q. Liu, S. H. Du, M. Siddique, L. Zhang, Y. Bu and S. B. Cheng*, Beyond Shell-Filling: Strong Enhancement of Electron Affinity of Metal Clusters through a Noninvasive Oriented External Electric Field. J. Phys. Chem. Lett. 2024, 15, 7028-7035. (Link)

67) H. Wang, J. Su, S. Q. Ni, J. Chen* and S. B. Cheng*, Unraveling the Solvent Regulation in the Heteroatom Doped Endohedral Gold Clusters: A Theoretical Study on the Electronic Properties and O₂ Activation. J. Phys. Chem. A 2024, 128, 5473-5480.

66) X. T. Li, J. Li, S. Q. Liu, S. H. Du, S. J. Wang, J. Chen, and S. B. Cheng*, On the Dual External Field Strategy in Regulating the Superhalogen Characteristics of the Non-Noble Metal Constituted Tantalum Oxide Clusters. J. Phys. Chem. A 2024, 128, 5298-5306.

65) D. Li, J. Li, L. Y. Liu, J. Chen, and S. B. Cheng*, Ligand and Band Engineering-Induced Covalent Organic Framework-Embedded Ti32 Oxo-Cluster Gels-Based Z-Scheme Heterojunction for Boosting the Photocatalytic Degradation Performance of Tetracycline. Appl. Surf. Sci. 2024, 660, 159968. (Link)

64) M. Sidduque, J. Su, Y. Meng, and S. B. Cheng*, Electron transfer-mediated synergistic nonlinear optical response in the Ag_n@C18 (n = 4-6) complexes: A DFT study on the electronic structures and optical characteristics. Spectrochim. Acta A 2024, 312, 124069.  (Link)

2023

63) Y. Meng, T.T. Wang, J. Chen, and S. B. Cheng*, Single-atom W anchored Janus transition metal dichalcogenides as a promising catalyst for the ammonia synthesis. Appl. Surf. Sci. 2023, 640, 158470.  (Link)

62) S. Q. Liu^#, D. K. Li^#, J. Li^#, H. Wang, Y. T. Bu, J. Su, J. Chen, and S. B. Cheng*, External-Field Regulated Superatoms. Advances in Physics: X 2023, 8, 1-23.(Link) (# equal contribution) (Invited Review).

61) H. Wang, J. Li, J. Chen, Y. Bu and S. B. Cheng*, Solvent field regulated superhalogen in pure and doped gold cluster anions. Chin. Chem. Lett. 2023, 34, 108222. (Link)

60) L.J. Xue, H.B. Huang, S. Wu, X. Song, G. Lu, S. Cheng, and Y. Bu*, Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings. J. Chem. Theory Comput. 2023, 19, 3806-3816. (Link)

59) H.B. Huang, L.J. Xue, G. Lu, S. Cheng, and Y. Bu*, Hydrated electrons as nodes in porous clathrate hydrates. J. Chem. Phys. 2023, 158, 114504. (Link)

58) H.P. Ma*, F. Lin, S. Cheng, and J.D. Huang*, Quantitative Prediction of Anisotropic Carrier Mobilities for BN-Embedded Perylene Diimides in Three-Dimensional Space. J. Phys. Chem. C 2023, 127, 2524-2532. (Link)

57) J.D. Huang, F. Lin, S. Cheng, and H.P. Ma*, Theoretical Insights into the Luminescence and Sensing Mechanisms of N,N '-Bis(salicylidene)-[2-(3 ',4 '- diaminophenyl)benzthiazole] for Copper(II). J. Phys. Chem. A 2023, 127, 966-972. (Link)

2022

56) H. C. Huang, T. T. Wang, J. Li, J. Chen, Y. Bu and S. B. Cheng*, A strain-engineered self-intercalation Ta₉Se₁₂ based bifunctional single atom catalyst for oxygen evolution and reduction reactions. Appl. Surf. Sci. 2022, 602, 154378. (Link)

55) X. Zhu^#, H. Huang^#, H. Zhang, Y. Zhang, P. Shi, K. Qu, S. B. Cheng*, A. L. Wang*, and Q. Lu*,  Filling Mesopores of Conductive Metal-Organic Frameworks with Cu Clusters for Selective Nitrate Reduction to Ammonia. ACS Appl. Mater. Interfaces 2022, 14, 32176-32182. (Link) (# equal contribution)

54) Y. N. Meng, S. B. Cheng*, and Z. Wu*, Atomically dispersed non-noble Cu dimer anchored on a novel graphitic carbon nitride as a promising catalyst for the conversion of CO to CH2CH2. Appl. Surf. Sci. 2022, 597, 153761. (Link)

53) X. X. Dong, Y. Zhao, J. Li, H. Wang, Y. Bu, and S. B. Cheng*, Dual External Field Engineered Hyperhalogen. J. Phys. Chem. Lett. 2022, 13, 3942-3948. (Link)

52) J. Li^#, Mingwei Cui^#(undergraduate), H. Yang, J. Chen, and S. B. Cheng*, Ligand-field regulated superalkali behavior of the aluminum-based clusters with distinct shell occupancy. Chin. Chem. Lett. 2022, 33, 5147-5151. (Link) (# equal contribution)

51) Y. Jia^#, J. Li^#, M. Huang, L. Geng, H. Zhang, S. B. Cheng*, Y. Yi, and Z. Luo*, Ladder Oxygenation of Group VIII Metal Clusters and the Formation of Metalloxocubes M₁₃O₈⁺. J. Phys. Chem. Lett. 2022, 13, 733-739. (Link)  (# equal contribution)

50) Y.J. Duan, Y. Zhao, S. B. Cheng*, and Q. Wei*, On the Precise and Continuous Regulation of the Superatomic and Spectroscopic Behaviors of the Quasi-Cubic W₄C₄ Cluster by the Oriented External Electric Field. J. Phys. Chem. A 2022, 126, 29-35. (Link)

49) J. Li, H. C. Huang, J. Chen, Y. Bu, and S. B. Cheng*, Organic ligand mediated evolution from aluminum-based superalkalis to superatomic molecules and one-dimensional nanowires. Nano Res. 2022, 15, 1162-1170. (Link)

48) S. Li, X. Lv, Q. Yang, S. Zhang, J. Su, S. B. Cheng, Y. Lai, J. Chen*, and J. Zhan*, Dynamic SPME–SERS Induced by Electric Field: Toward In Situ Monitoring of Pharmaceuticals and Personal Care Products. Anal. Chem. 2022, 94, 9270-9277. (Link)

2021

47) H.C. Huang, J. Li, Y. Zhao, X. X. Dong, D. K. Li, H. Wang, J. Chen, Y. Bu and 

S. B. Cheng*, A sandwich-like Ga₂FeS₄supported single metal atom as a promising bifunctional electrocatalyst for overall water splitting. J. Mater. Chem. A 2021, 9, 18954-8603. (Link)

46)  H.C. Huang, J. Li, Y. Zhao, J. Chen, Y. Bu and S. B. Cheng*, Adsorption energy as a promising single-parameter descriptor for single atom catalysis in oxygen evolution reaction. J. Mater. Chem. A 2021, 9, 6442-6450. (Link) 

45) J.D. Huang, S. Cheng, W. Li, F. Lin, H. Ma, and B. Dong, Fluorescence enhancement mechanism of thymolphthalein-based probe by coordination interaction with zinc ion. J. Mol. Liq. 2021, 339, 116275.(Link)

2020

44) J. Li, J. Wang, J. Chen, Y. Bu and S. B. Cheng*, Observation of “Outlaw” Dual Aromaticity in Unexpectedly Stable Open-shell Metal Clusters Caused by Near-Degenerate Molecular Orbital Coupling. CCS Chemistry 2020, 2, 1913-1920. (Link)

43) H. C. Huang, Y. Zhao, J. Wang, J. Li, J. Chen, Q. Fu, Y. Bu and S. B. Cheng*,  Rational design of an efficient descriptor for single-atom catalysts in the hydrogen evolution reaction. J. Mater. Chem. A 2020, 8, 9202-9208. (Link)

42) H. C. Huang, J. Wang, J. Li, Y. Zhao, X. X. Dong, J. Chen, G. Lu, Y. Bu and S. B. Cheng*,  Surface Modification Strategy for Promoting the Performance of Non-noble Metal Single-Atom Catalysts in Low-Temperature CO oxidation.  ACS Appl. Mater. Interfaces 2020, 12, 19457-19466. (Link)

41) Y. Zhao, J. Wang, H. C. Huang, J. Li, X. X. Dong, J. Chen. Y. Bu and S. B. Cheng*, Tuning the Electronic Properties andPerformance of Low-Temperature CO Oxidation of the Gold Cluster by Oriented External Electronic Field. J. Phys. Chem. Lett. 2020, 11, 1093-1099. (Link)

40) J. Chen, H. Yang, J. Wang and S. B. Cheng*, Revealing the effect of the oriented external electronic field on the superatom-polymeric Zr₃O₃ cluster: superhalogen modulation and spectroscopic characteristics. Spectrochim. Acta A 2020, 237, 118400. (Link)

39) J. Wang, J. Chen, Q. Wei, and S. B. Cheng*, On the dual aromaticity and external field induced superhalogen modulation of the AuSc₂cluster: A computational study. Chem. Phys. Lett. 2020, 754, 137767. (Link)

38) J. Li, Y. Zhao, Y. F. Bu(undergraduate), J. Chen, Q. Wei and S. B. Cheng*, On the theoretical construction of Nb₂N₂-based superatoms by external field strategies. Chem. 

Phys. Lett. 2020, 754, 137709. (Link)

37) Y. Zhao, J. Chen, H. Yang, Q. Wei* and S. B. Cheng*, A density functional theory calculation on the geometrical structures and electronic properties of Ag19 under the oriented external electric field. Chem. Phys. Lett. 2020, 754, 137703. (Link)

36) J. Chen, Q. Wei, H. Yang, and S. B. Cheng*, On the structures, electronic properties, 

and superhalogen regulation of the MnB₆− clu6ster: A density functional theory investigation. Chem. Phys. Lett. 2020, 754, 137723. (Link)

35) L. Xue, X. Song, Y. Feng, S. Cheng, G. Lu, and Y. Bu*, General Dual-Switched Dynamic Singlet Fission Channels in Solvents Governed Jointly by Chromophore Structural Dynamics and Solvent Impact: Singlet Prefission Energetics Analyses. J. Am. Chem. Soc. 2020, 142, 17469-17479. (Link)

34) H. Zhang, H. Huang, L. Gao, Q. Fu, S. B. Cheng and Y. Bu*, Magnetic Dioxygen Clathrate Hydrates: A Type of Promising Building Blocks for Icy Crystalline Materials. J. Phys. Chem. C 2020, 124, 10669-10678. (Link)

33) Y. Song, H. C. Huang, W, Lu, N. Li, J. Su, S. B. Cheng, Y. Lai*, J. Chen*, J. Zhan, Ag@WS2 quantum dots for Surface Enhanced Raman Spectroscopy: Enhanced charge transfer induced highly sensitive detection of thiram from honey and beverages. 

Food Chemistry 2021, 344, 128570. (Link)

32) N. Li, R. Li, Y. Song, L. Ma, C. Gao, L. Li, S. B. Cheng, X. Zhang, J. Chen* and J. Zhan*, Caramelized carbonaceous shell-coated γ-Fe2O3 as a magnetic solid-phase extraction sorbent for LC-MS/MS analysis of triphenylmethane dyes. Microchimica Acta 2020, 187, 371.

(Link)

2019

31) J. Li, H. C. Huang, J. Wang, Y. Zhao, J. Chen, Y. Bu and S. B. Cheng*, Polymeric tungsten carbide nanoclusters: structural evolution, ligand modulation, and assembled nanomaterials, Nanoscale 2019, 11, 19903-19911. (Link)

30) J. Wang, Y. Zhao, J. Li, H. C. Huang, J. Chen, and S. B. Cheng*, Unveiling the electronic structures and ligation effect of the superatom-polymeric zirconium oxide clusters: a computational study. Phys. Chem. Chem. Phys. 2019, 21, 14865-14872. (Link)

29) J. D. Huang, K. Yu, X. Huang, D. Chen, J. Wen, S. Cheng, and H. Ma, Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenedi­imides, IUCrJ 2019, 6, 603-609. (Link)

28) D. P. Yang, Q. L. Zhang, X. Y. Song, and S. B. Cheng, Modulating mechanism of N-H-based excited-state intramolecular proton transfer by electron-withdrawing substituent at aromatic para-position, Chem. Phys. Lett. 2019, 730, 76-83. 

27) Q. Zhao, X. Yang, D. Yang, and S. Cheng, Photoinduced excited state dynamical behavior and ESIPT mechanism for 2-(2-hydroxy-3,5-dimethyl-phenyl)-benzooxazole-5-carboxylicacid molecule, Chem. Phys. Lett. 2019, 730, 485-490. 

26) D. Yang, T. Zhang, M. Jia, and S. Cheng, Modulating NeH-based excited-state intramolecular proton transfer by different electron-donating/withdrawing substituents in 2-(2’-aminophenyl) benzothiazole compounds, Chem. Phys. Lett. 2019, 724, 57-66. 

25) Q. Zhang, T. Zhang, S. Cheng, G. Yang, M. Jia, and X. Song, A detailed theoretical simulation about the excited state dynamical process for the novel (benzo[d]thiazol-2-yl)-5-(9H-carbazol-9-yl)phenol molecule, J. Phys. Org. Chem. 2019, 32, e3942. 

24) J. Chen, H. Yang, J. Wang, and S. B. Cheng*, Probing the Geometric and Electronic Structures of the Monogadolinium Oxide GdO_n^-1/0(n=1-4) Clusters, J. Phys. Chem. A 2018, 122, 8776-8782.

 

23) J. Chen, H. Yang, J. Wang, and S. B. Cheng*, Theoretical investigations on the d-p hybridized aromaticity, photoelectron spectroscopy and neutral salts of the LaX₂- (X = Al, Ga, In) clusters, Spectrochim. Acta A 2018, 203, 132-138.

 

22) J. D. Huang, J. Zhao, K. Yu, X. Huang, S. B. Cheng, and H. Ma, Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials, Acta Crystallogr. B 2018, 74, 705-711.

 

21) H. Zhang, Q. Luo, S. Cheng, Q. Fu and Y. Bu*, Unique Solvating Effect in Azabenzene Clathrate Hydrates, J. Phys. Chem. C 2018, 122, 28466-28477.

 

20) C. Zhang, Q. Luo, S. Cheng, and Y. Bu*, Unusual Indirect Nuclear Spin-Spin Exchange Coupling through Solvated Electron, J. Phys. Chem. Lett. 2018, 9, 689-695.

 

19) S. B. Cheng*, C. L. Harmon, H. Yang, and A. W. Castleman, Jr.*, Electronic structure of the diatomic VO anion: A combined photoelectron-imaging spectroscopic and theoretical investigation. Phys. Rev. A 2016, 94, 062506.

 

18) Cuneyt Berkdemir, K. Don Dasitha Gunaratne, Shi-Bo Cheng, and A. W. Castleman, Jr.*, Photoelectron imaging spectroscopy of niobium mononitride anion NbN−, J. Chem. Phys. 2016,145, 034301.

 

17) Shi-Bo Cheng, Cuneyt Berkdemir, and A. W. Castleman, Jr.*, Mimicking the Magnetic Properties of Rare Earth Elements using Superatoms. Proc. Natl. Acad. Sci. U. S. A. 2015, 112, 4941-4945. 

 

16) Shi-Bo Cheng, and A. W. Castleman, Jr*., Direct Experimental Observation of Weakly-bound Character of the Attached Electron in Europium Anion. Sci. Rep. 2015, 5,12414.

 

15) Shi-Bo Cheng, Cuneyt Berkdemir, Joshua J. Melko, and A. W. Castleman, Jr.*, S-P Coupling Induced Unusual Open-Shell Metal Clusters. J. Am. Chem. Soc. 2014, 136, 4821-4824.

 

14) Shi-Bo Cheng, Cuneyt Berkdemir, and A. W. Castleman, Jr.*, Observation of d–p Hybridized Aromaticity in Lanthanum-doped Boron Clusters. Phys. Chem. Chem. Phys. 2014, 16, 533-539.

 

13) Shi-Bo Cheng, and A. W. Castleman, Jr.*, Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the ElectronicStructures of the Anionic and Neutral ZrC₂ Clusters. J. Phys. Chem. A 2014, 118, 6935–6939.

 

12) Cuneyt Berkdemir, Shi-Bo Cheng, and A. W. Castleman, Jr.*, Assigningthe mass spectrum of NbN^-: Photoelectron imaging spectroscopy and nominal-mass counterpart analysis. Int. J. Mass Spectrom. 2014, 365-366, 222-224.

 

11) Shi-Bo Cheng, Cuneyt Berkdemir, Joshua J. Melko, and A. W. Castleman, Jr.*, Probing the Electronic Structures and Relative Stabilities of Monomagnesium Oxide Clusters MgO_x^–and MgO_x (x = 1–4): A Combined Photoelectron Imaging and Theoretical Investigation. J. Phys. Chem. A 2013, 117,11896–11905.

 

10) Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Guo-Zhong He, Formation of Hydroxyl Radical from the Photolysis of Salicylic Acid. J. Phys. Chem. A 2011, 115,5062–5068.

 

9) Shi-Bo Cheng, Peng Song, Song-Qiu Yang, Hong-Ming Yin, and Ke-Li Han, Fluorescenceand solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: A combined experimental and theoreticalinvestigation. Phys. Chem. Chem. Phys. 2010, 12, 9067-9074.

 

8) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han, Photolysisof o-Nitrobenzaldehyde in the Gas Phase: A New OH Formation Channel. ChemPhysChem 2009, 10, 1135-1142.

 

7) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han, OH produced from o-nitrophenol photolysis: A combined experimental and theoreticalinvestigation. J. Chem. Phys. 2009, 130, 234311.

 

6) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, and Ke-Li Han, Theoretical study of the conformers of n-butyl nitrite and their dissociationpathways leading to OH formation. Chem. Phys. Lett. 2009, 481, 39-45.

 

5) Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han, and Guo-Zhong He, Dynamics of OH formation in the photodissociation of o-nitrobenzoic acid at 295 and 355 nm. J. Phys. Chem. A 2009, 113,4923-4929.

 

4) Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Guo-Zhong He, Detection of OH radical in thephotodissociation of p-aminobenzoic acidat 266 nm. Chin. J. Chem. Phys. 2009, 22, 681-685.

 

3) Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han, and Guo-Zhong He, Photodissociation dynamics of benzenesulfonicacid at 266 nm: OH detection by laser-induced fluorescence. Chem. Phys. Lett. 2008, 466,27-31.

 

2) Qiang Wei, Ju-Long Sun, Xian-Fang Yue, Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, and Ke-Li Han, OH Fragment from Benzoic Acid Monomer Photolysis: Threshold andProduct State Distribution. J. Phys. Chem. A 2008, 112, 4727-4731.

 

1) Xian-Fang Yue, Ju-Long Sun, Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Ke-Li Han, Photodissociation dynamics of n-butyl nitrite at 266 nm: Internalstate distributions of nascent NO fragments. Chem. Phys. Lett. 2008, 452,14-19.