Associate Professor KANG Hway Chuan

B.Sc., 1983, Yale University; Ph. D., 1989, Caltech

Contact Information
Department of Chemistry, NUS 
3 Science Drive 3 
Singapore 117543 
Office: S8-03-05
Tel: (65)-6516-2996
Fax: (65)-6779-1691

Research Interests

Computational Chemistry

Many of the most interesting physical and chemical processes occurring on the surfaces of solids and clusters are not easily probed experimentally. Even though sophisticated techniques like scanning tunneling microscopy and various kinds of spectroscopies yield a vast quantity of information on chemical reactions at a catalytic surface, for instance, frequently a microscopic understanding of such phenomena may be lacking. My research focuses upon the use of simulations grounded in statistical and quantum mechanics to provide molecular scale "pictures" of physical and chemical processes in molecules, clusters, surfaces and bulk materials. A large array of computational techniques is employed. These techniques include Monte-Carlo simulations, classical many-atom potential molecular dynamics, tight-binding quantum mechanical calculations, ab initio and density functional quantum chemical calculations, first principles density functional based molecular dynamics, and quantum Monte-Carlo methods. Using these methods we investigate a broad range of scientific problems. We are interested in modelling the kinetics of catalytic reactions, the structure and properties of solid and cluster surfaces, reaction energetics, the interactions and reactions of molecules adsorbed on surfaces, and the energetics of defects on surfaces and in the bulk. The theme is to seek a microscopic understanding of such phenomena with the goal of resolving issues of importance in materials technology.

Some current projects:

  • Ab initio cluster and density functional slab calculations of hydrogen desorption and adsorption energetics on silicon surfaces.
  • Density functional study of interactions of water molecules on silicon surfaces. .
  • Energetics and interactions of halogens adsorbed on surfaces of semiconductor from density functional molecular dynamics.
  • Phase transitions of rods adsorbed on solid surfaces.
  • Tight-binding study of the electronic and mechanical properties of amorphous materials.
  • Structure and energetics of defects on solid surfaces
  • Hydrogen and van der Waals bonds: density functional, ab initio and quantum Monte-Carlo studies.

Representative Publications

  • H. C. Kang. Lateral Interactions Between Adsorbed Hydrogen Atoms on the Si(100)-(2 x 1) Surface. Surf. Sci.445 167-176 (2000).
  • Z. H. Loh and H. C. Kang. Chemisorption of NH3 on Si(100)-(2x1): A Study by First-Principles Ab Initio and Density Functional Theory. J. Chem. Phys.112 2444-2451 (2000).
  • C. Yang and H. C. Kang. Geometry of Dimer Reconstruction on the C(100), Si(100), and Ge(100) Surfaces. J. Chem. Phys.110 11029-11037 (1999). 
  • C. Yang and H. C Kang. Cluster Study of the Dimer Geometry on the C(100) Surface. Surf. Science 409, 521 (1998).
  • H. C. Kang. Spin Polarization and the Energetics of Chlorine Adsorption on the GaAs(110) Surface. J. Chem. Phys109 6911-6915 (1998). 
  • H. C. Kang, X F. Chen and H. S. Tan. Tight-binding Recursion Calculation of Step Energetics on the GaAs(110) Surface. J. Chem. Phys107, 5914-5917 (1997).
  • H. C. Kang. A Computational Study of the Structure of Van Der Waals and Hydrogen Bonded Complexes of Ethene and Ethyne. Chem. Phys. Lett. 254, 135-140 (1996). 
  • H. C. Kang and W. H. Weinberg. Modelling the Kinetics of Heterogeneous Reactions. Chem. Rev.95, 667-676 (1995)