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Faculty
 
Prof. Zhifeng LIU  

Professor



Education
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

Position Held
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

Speciality
Theoretical and Computational Chemistry

Research Interest
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.

Representative Publications

 

1.      B. Gao, and Z.F. Liu, “A first principles study on the solvation and structure of SO42-(H2O)n, n=6-12”, J. Chem. Phys. 121 (2004) 8299

 

2.      W.L. Yim, and Z.F. Liu, “A reexamination of the chemisorption and desorption of ozone on the exterior of a (5,5) single walled carbon nanotube”, Chem. Phys. Lett. 398 (2004) 297

 

3.      Y.F. Zhang, J.Q. Li, and Z.F. Liu, “Selective Oxidation of the TiC(001) Surface by O2: Determined by the Surface States”, J. Phys. Chem. B 108 (2004) 17143.

 

4.      Y.F. Zhang and Z.F. Liu, “Oxidation of Zigzag Carbon Nanotubes by Singlet O2: Dependence on the Tube Diameter and the Electronic Structure”, J. Phys. Chem. B 108 (2004) 10435

 

5.      X.H. Zhang, D.Y. Sun, Z.F. Liu, and X.G. Gong, “Structure and phase transitions of single-wall carbon nanotube bundles under hydrostatic pressure”, Phys. Rev. B 70 (2004) 035422

 

6.      B.W. Wang, L. Chan, S.P. Chan, Z.D. Chen, and Z.F. Liu, “A diradical mechanism for the addition of F2 to ethene: A density functional theory study”, J. Chem. Phys. 120 (2004) 9467-72

 

7.      S.P. Chan, M. Ji, X.G. Gong and Z.F. Liu, “Pressure-driven confinement of hydrogen molecules between graphene sheets in the regime of van der Waals repulsion”,  Phys. Rev. B 69 (2004) 092101

 

8.      W.L. Yim, X.G. Gong, and Z.F. Liu, “Chemisorption of NO2 on Carbon Nanotubes”,  J. Phys. Chem. B 107 (2003) 9363-9

 

9.      S.P. Chan, W.L. Yim, X.G. Gong, and Z.F. Liu, “Carbon nanotube bundles under high pressure: Transformation to low-symmetry structures”, Phys. Rev. B 68 (2003) 075404

 

10.  G. Chen, Z.F. Liu, X.G. Gong, “Structural transition in BanOm clusters”, Phys. Rev. B 67 (2003) 205415

 

11.  S.P. Chan, G. Chen, X.G. Gong, and Z.F. Liu, “Oxidation of Carbon Nanotubes by Singlet O2”, Phys. Rev. Lett. 90 (2003) 086403   

 

12.  C.K. Siu, Z.F. Liu, and J.S. Tse, “Ab Initio Studies on Al+(H2O)n, HAlOH+(H2O)n-1, and the Size Dependent H2 Elimination Reaction”, J. Am. Chem. Soc. 124 (2002) 10846-60

 

13.  C.K. Siu, and Z.F. Liu, “Ab initio Studies on the Mechanism of the Size Dependent H Elimination Reaction in Mg+(H2O)n”, Chem. Eu. J. 8 (2002) 3177-86

 

14.  N.W.C. Hon, Z.D. Chen, and Z.F. Liu, “Ab Initio Studies on the Thermal Dissociation Channels of cis and trans-Azomethane”, J. Phys. Chem. A 106 (2002) 6792-801

 

15.  G. Chen, Z.F. Liu, and X.G. Gong, “Structure and Growth Modes of  (BaO)n (n£9) Clusters”,  J. Chem. Phys. 116 (2002) 1339-42

 

16.  S.P. Chan, G. Chen, X.G. Gong, and Z.F. Liu, “Chemisorption of Hydrogen Molecules on Carbon Nanotubes under High Pressure”, Phys. Rev. Lett. 87 (2001) 205502-5

 

17.  G. Chen, Z.F. Liu, and X.G. Gong, “Structures and its evolution of Ban (n=2—14) clusters”, Eur. Phys. J. D 16 (2001) 33-6

 

18.  W.L. Yim, and Z.F. Liu, “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. 123 (2001) 2243-2250

 

19.  Z.F. Liu, and S.P. Chan, “Dissociative chemisorption of molecular chlorine on Si(100): a first principles study”,  Chem. Phys. Lett. 318 (2000) 15-21    

 

20.  Z.F. Liu, W.L. Yim, J.S. Tse, and J. Hafner, "Ab initio molecular dynamics study on Agn, (n=4,5,6)", Eu. Phys. J. D 10 (2000) 105-114

 

Contact
Room 238 Science Centre
(852) 2609 6358
zfliu@cuhk.edu.hk