Professor Zhifeng LIU(劉志鋒教授)


location Room 238 Science Centre
Phone No. (852) 3943 6358




1984 B.Sc. (Chemistry) Wuhan University
1987 M.Sc. (Theoretical Chemistry) Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
1993 Ph.D. (Physical Chemistry) University of Western Ontario
1993-1995 Post-Doctoral Fellow University of California at Berkeley




Since 2003 Professor, The Chinese University of Hong Kong
1999-2003 Associate Professor, The Chinese University of Hong Kong
1996-1999 Assistant Professor, The Chinese University of Hong Kong




Theoretical and Computational Chemistry



Research Interests

The advances in computer technology have now made it possible to simulate the atomic details in molecular and solid state systems. Our main interest is on the applications of computational and theoretical chemistry methods to study chemical reactions. We have our own in-house high performance computing facilities, made of PC clusters linked by high-speed network. Typical systems studied include ionic clusters, which are the prototype for understanding the detailed solvation interactions; carbon nanotubes, which are an important class of nano materials; and silicon surfaces, which are the most important material in semiconductor industry.




1. Jiang, L.; Sun, S.-T.; Heine, N.; Liu, J.-W.; Yacovitch, T. I.; Wende, T.; Liu, Z.-F.; Neumark, D. M.; Asmis, K. R. Large amplitude motion in cold monohydrated dihydrogen phosphate anions H2PO4-(H2O): infrared photodissociation spectroscopy combined with ab initio molecular dynamics simulations. Phys. Chem. Chem. Phys. 201416, 1314-1318.
2. Ng, W. K. H.; Sun, S. T.; Liu, J. W.; Liu, Z. F. The Mechanism for the Thermally Driven Self-Assembly of Pyrazine into Ordered Lines on Si(100). J. Phys. Chem. C 2013117, 15749-15753.
3. Ng, W. K. H.; Liu, J. W.; Liu, Z.-F. Reaction Barriers and Cooperative Effects for the Adsorption of Pyridine on Si(100). J. Phys. Chem. C 2013117, 26644-26651.
4. Chen, H. Y.; Sun, D. Y.; Gong, X. G.; Liu, Z.-F. Self-Assembled Water Molecules as a Functional Valve for a High-Pressure Nanocontainer. Angewandte Chemie-International Edition 201352, 1973-1976.
5. Zhang, H.; Liu, Z. F. The solvation of two electrons in the gaseous clusters of Na-(NH3)(n) and Li-(NH3)(n). J. Chem. Phys. 2012136 124314.
6. Yuan, Q.; Liu, Z.-f. Reply to the ‘Comment on “Dynamic factors in the reactions between the magic cluster Al-13(-) and HCl/HI”: A wavefunction instability problem.’ by Young-Kyu Han, Phys. Chem. Chem. Phys. 2012, DOI: 10.1039/C2CP23908F. Phys. Chem. Chem. Phys. 201214, 6641-6642.
7. Wang, F.; Ng, W. K. H.; Yu, J. C.; Zhu, H.; Li, C.; Zhang, L.; Liu, Z.; Li, Q. Red phosphorus: An elemental photocatalyst for hydrogen formation from water. Applied Catalysis B-Environmental 2012111, 409-414.
8. Ke, Z.; Chow, H.-F.; Chan, M.-C.; Liu, Z.; Sze, K.-H. Head-to-Tail Dimerization and Organogelating Properties of Click Peptidomimetics. Org. Lett. 201214, 394-397.
9. Chen, Q.; Liu, Z.; Wong, C. H. AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER. Journal of Theoretical & Computational Chemistry 201211, 1019-1032.
10. Zhang, Q.; Li, B.; Yuan, Q.; Li, B.; Liu, Z.; Chen, L. The isomeric effect on the adjacent Si dimer didechlorination of trans and iso-dichloroethylene on Si(100)-2 x 1. Phys. Chem. Chem. Phys. 201113, 7090-7097.
11. Zhang, H.; Liu, Z.-F. The identification of a solvated electron pair in the gaseous clusters of Na-(H2O)(n) and Li-(H2O)(n). J. Chem. Phys. 2011135 064309.
12. Yuan, Q. H.; Li, J.; Liu, Z.-F. Dynamic factors in the reactions between the magic cluster Al-13(-) and HCl/HI. Phys. Chem. Chem. Phys. 201113, 9871-9879.
13. Yuan, Q.; Hu, H.; Gao, J.; Ding, F.; Liu, Z.; Yakobson, B. I. Upright Standing Graphene Formation on Substrates. J. Am. Chem. Soc. 2011133, 16072-16079.
14. Chen, H. Y.; Liu, Z. F.; Gong, X. G.; Sun, D. Y. Design of a one-way nanovalve based on carbon nanotube junction and C-60. Microfluidics and Nanofluidics 201110, 927-933.
15. Chen, H. Y.; Gong, X. G.; Liu, Z. F.; Sun, D. Y. Separation of Hydrogen Using a Size-Changeable Nanochannel. J. Phys. Chem. C 2011115, 4721-4725.
16. Yuan, Q. H.; Li, Q. S.; Wang, K. D.; Liu, Z. F. Theoretical investigation of an intermediate in the STM tip-induced atomic process on H/Si(100) surfaces. Phys. Rev. B 201081 205301.
17. Yuan, Q. H.; Li, J. B.; Fan, X. L.; Lau, W. M.; Liu, Z.-F. A barrier for the Al-13(-) + O-2 reaction and its implication for the chemisorption of O-2 on Al(111). Chem. Phys. Lett. 2010489, 16-19.
18. Liu, J. W.; Liu, Z. F. Thermal Dissociation of Tripropylamine as the First Step in the Growth of Carbon Nanotubes Inside AlPO4-5 Channels. J. Comput. Chem. 201031, 1681-1688.
19. Zhang, Q. J.; Liu, Z. F. First Principle Study on the Adsorption of Styrene on Si(100)2 x 1. J. Phys. Chem. C 2009113, 5263-5273.
20. Zhang, Q. J.; Fan, X. L.; Lau, W. M.; Liu, Z.-F. Sublayer Si atoms as reactive centers in the chemisorption on Si(100): Adsorption of C2H2 and C2H4. Phys. Rev. B 200979 195303.
21. Zhang, Q.; Liu, Z.; Li, B.; Chen, L. A Dominant Dissociation Mode of cis-Dichloroethylene on Si(100)2 x 1: Adjacent Si Dimer Double Dechlorination. J. Phys. Chem. C 2009113, 21797-21804.
22. Sun, D. Y.; Chen, H. Y.; Liu, J. W.; Gong, X. G.; Liu, Z.-F. Diffusion through a molecular ball check valve composed of a C-60 molecule and a nanotube cap. Phys. Rev. B 200979 033403.
23. Fan, X. L.; Lau, W. M.; Liu, Z. F. Nondissociative Adsorption of O-2 on Ge(100). J. Phys. Chem. C 2009113, 8786-8793.
24. Gu, X.; Zhang, L.; Gong, X.; Lau, W. M.; Liu, Z. F. Diffusion of Vinyl Bromide through the Crystals of p-Bu(t)-calix 4 arene. J. Phys. Chem. B 2008112, 14851-14856.
25. Chan, K. W.; Wu, Y.; Liu, Z.-F. Theoretical study on the intracluster elimination channels for Mg+(CH3OH), Ca+(CH3OH), Mg+(NH3), and Ca+(NH3). J. Phys. Chem. A 2008112, 8534-8541.
26. Chan, K. W.; Wu, Y.; Liu, Z.-F. Solvation effects on the intracluster elimination channels in M+(L)(n), where M+ = Mg+ and Ca+, L = CH3OH, and NH3, and n=2-6. J. Phys. Chem. A 2008112, 8542-8550.
27. Zhang, Q. J.; Wang, J. L.; Liu, Z. F. Precursor pi-complex in the addition of vinyl bromide on Si(100). J. Phys. Chem. C 2007111, 6365-6371.
28. Ye, X.; Gu, X.; Gong, X. G.; Shing, T. K. M.; Liu, Z.-F. A nanocontainer for the storage of hydrogen. Carbon 200745, 315-320.
29. Sun, D. Y.; Liu, J. W.; Gong, X. G.; Liu, Z.-F. Empirical potential for the interaction between molecular hydrogen and graphite. Phys. Rev. B 200775 075424.
30. Gao, B.; Liu, Z.-F. Ionization induced relaxation in solvation structure: A comparison between Na(H2O)(n) and Na(NH3)(n). J. Chem. Phys. 2007126 084501.
31. Chan, K. W.; Wu, Y.; Liu, Z.-F. Solvation and electronic structures of M+Ln, with M+ = Mg+ and Ca+, L = H2O,CH3OH, and NH3, and n=1-6(1). Canadian Journal of Chemistry-Revue Canadienne De Chimie 200785, 873-884.
32. Buck, U.; Dauster, I.; Gao, B.; Liu, Z.-F. Infrared spectroscopy of small sodium-doped water clusters: Interaction with the solvated electron. J. Phys. Chem. A 2007111, 12355-12362.
33. Zhang, Y. F.; Liu, Z. F. Pressure induced reactivity change on the side-wall of a carbon nanotube: A case study on the addition of singlet O-2. Carbon 200644, 928-938.
34. Zhang, Y.; Suc, C.; Liu, Z.; Li, J. Carbon nanotubes functionalized by NO2: Coexistence of charge transfer and radical transfer. J. Phys. Chem. B 2006110, 22462-22470.
35. Fan, X. L.; Lau, W. M.; Liu, Z. F. Comment on “Dissociation of O-2 at Al(111): The role of spin selection rules”. Phys. Rev. Lett. 200696 079801.
36. Siu, C. K.; Liu, Z. F. Reaction mechanisms for size-dependent H loss in Mg+(H2O)(n): solvation controlled electron transfer. Phys. Chem. Chem. Phys. 20057, 1005-1013.
37. Gao, B.; Liu, Z. F. First principles study on the solvation and structure of C2O42-(H2O)(n), n=6-12. J. Phys. Chem. A 2005109, 9104-9111.
38. Gao, B.; Liu, Z. F. Size-dependent charge-separation reaction for hydrated sulfate dianion cluster, SO42-(H2O)(n), with n=3-7. J. Chem. Phys. 2005123 224302.
39. Fan, X. L.; Zhang, Y. F.; Lau, W. M.; Liu, Z. F. Violation of the symmetry rule for the 2+2 addition in the chemisorption of C2H4 on Si(100). Phys. Rev. B 200572 165305.
40. Fan, X. L.; Zhang, Y. F.; Lau, W. M.; Liu, Z. F. Adsorption of triplet O-2 on Si(100): The crucial step in the initial oxidation of a silicon surface. Phys. Rev. Lett. 200594 016101.
41. Chan, K. W.; Siu, C. K.; Wong, S. Y.; Liu, Z. F. The elimination of a hydrogen atom in Na(H2O)(n). J. Chem. Phys. 2005123 124313.
42. Zhang, Y. F.; Liu, Z. F. Oxidation of zigzag carbon nanotubes by singlet O-2: Dependence on the tube diameter and the electronic structure. J. Phys. Chem. B 2004108, 11435-11441.
43. Zhang, X. H.; Sun, D. Y.; Liu, Z. F.; Gong, X. G. Structure and phase transitions of single-wall carbon nanotube bundles under hydrostatic pressure. Phys. Rev. B 200470 035422.
44. Zhang, X. H.; Liu, Z. F.; Gong, X. G. Comment on “Collapse of single-wall carbon nanotubes is diameter dependent”. Phys. Rev. Lett. 200493 149601.
45. Yim, W. L.; Liu, Z. F. A reexamination of the chemisorption and desorption of ozone on the exterior of a (5,5) single-walled carbon nanotube. Chem. Phys. Lett. 2004398, 297-303.
46. Wang, B. W.; Chan, L.; Chan, S. P.; Chen, Z. D.; Liu, Z. F. A diradical mechanism for the addition of F-2 to ethene: A density functional theory study. J. Chem. Phys. 2004120, 9467-9472.
47. Gao, B.; Liu, Z. F. A first principles study on the solvation and structure of SO42-(H2O)(n), n=6-12. J. Chem. Phys. 2004121, 8299-8306.
48. Chen, G.; Liu, Z. F.; Giong, X. G. Ab initio study on structural and electronic properties of BanOm clusters. J. Chem. Phys. 2004120, 8020-8024.
49. Chan, S. P.; Ji, M.; Gong, X. G.; Liu, Z. F. Pressure-driven confinement of hydrogen molecules between graphene sheets in the regime of van der Waals repulsion. Phys. Rev. B 200469 092101.
50. Yu, W. J.; Lau, W. M.; Chan, S. P.; Liu, Z. F.; Zheng, Q. Q. Ab initio study of phase transformations in boron nitride. Phys. Rev. B 200367 014108.
51. Yim, W. L.; Gong, X. G.; Liu, Z. F. Chemisorption of NO2 on carbon nanotubes. J. Phys. Chem. B 2003107, 9363-9369.
52. Chen, G.; Liu, Z. F.; Gong, X. G. Structural transition in BanOm clusters. Phys. Rev. B 200367 205415.
53. Chan, S. P.; Yim, W. L.; Gong, X. G.; Liu, Z. F. Carbon nanotube bundles under high pressure: Transformation to low-symmetry structures. Phys. Rev. B 200368 075404.
54. Chan, S. P.; Chen, G.; Gong, X. G.; Liu, Z. F. Oxidation of carbon nanotubes by singlet O-2. Phys. Rev. Lett. 200390 086403.
55. Siu, C. K.; Liu, Z. F.; Tse, J. S. Ab initio studies on Al+(H2O)(n), HAIOH(+)(H2O)(n-1), and the size-dependent H-2 elimination reaction. J. Am. Chem. Soc. 2002124, 10846-10860.
56. Siu, C. K.; Liu, Z. F. Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)(n). Chem. Eu. J. 20028, 3177-3186.
57. Hon, N. W. C.; Chen, Z. D.; Liu, Z. F. Ab initio studies on the thermal dissociation channels of cis- and trans-azomethane. J. Phys. Chem. A 2002106, 6792-6801.
58. Chen, G.; Liu, Z. F.; Gong, X. G. Structure and growth modes of (BaO)(n) (n <= 9) clusters. J. Chem. Phys. 2002116, 1339-1342.
59. Yim, W. L.; Liu, Z. F. Application of ab initio molecular dynamics for a priori elucidation of the mechanism in unimolecular decomposition: The case of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO). J. Am. Chem. Soc. 2001123, 2243-2250.
60. Chen, G.; Liu, Z. F.; Gong, X. G. Structures and its evolution of Ba-n (n=2 similar to 14) clusters. European Physical Journal D 200116, 33-36.
61. Chan, S. P.; Chen, G.; Gong, X. G.; Liu, Z. F. Chemisorption of hydrogen molecules on carbon nanotubes under high pressure. Phys. Rev. Lett. 200187 205502.
62. Liu, Z. F.; Yim, W. L.; Tse, J. S.; Hafner, J. Ab initio molecular dynamics study on Ag-n (n=4, 5, 6). European Physical Journal D 200010, 105-114.
63. Liu, Z. F.; Chan, S. P. Dissociative chemisorption of molecular chlorine on Si(100) – a first principles study. Chem. Phys. Lett. 2000318, 15-21.
64. Liu, Z. F.; Siu, C. K.; Tse, J. S. Catalysis of the reaction HCl+HOCl -> H2O+Cl-2 on an ice surface. Chem. Phys. Lett. 1999309, 335-343.
65. Liu, Z. F.; Siu, C. K.; Tse, J. S. Ab initio molecular dynamics study on the hydrolysis of molecular chlorine. Chem. Phys. Lett. 1999311, 93-101.
66. Liu, Z. F.; Siu, C. K.; Tse, J. S. Ab initio molecular dynamics study on the thermal dissociation of acetic acid. Chem. Phys. Lett. 1999314, 317-325.
67. Hu, Y. F.; Liu, Z. F.; Puttner, R.; Bancroft, G. M.; Aksela, S. Cross sections and beta values for ligand-field-split Br 3d orbitals in HBr. Journal of Physics B-Atomic Molecular and Optical Physics 199932, 4091-4100.
68. Chan, S. P.; Liu, Z. F.; Lau, W. M.; Tse, J. S. SiCl4 desorption in chlorine etching of Si(100) – a first principles study. Surf. Sci. 1999432, 125-138.
69. East, A. L. L.; Liu, Z. F.; McCague, C.; Cheng, K.; Tse, J. S. The three isomers of protonated ethane, C2H7+. J. Phys. Chem. A 1998102, 10903-10911.
70. Hu, Y. F.; Bancroft, G. M.; Karvonen, J.; Nommiste, E.; Kivimaki, A.; Aksela, H.; Aksela, S.; Liu, Z. F. Assignment of fine structure in the HBr absorption spectrum at the Br 3d->Rydberg resonances using the Auger resonant Raman effect. Phys. Rev. A 199756, R3342-R3345.