Guo-Jun Kang

  • Citations Per Year
Learn More
The adsorption and dissociation of H(2) on the neutral and charged gold clusters Au(n) (m)(m=0,+/-1; n=1-6) is investigated using the density functional theory PW91 functional. H(2) interacts very weakly with Au(n) (-1), whereas the interaction with Au(n) (+1) is relatively strong. The binding energies on neutral clusters are between those on the cationic(More)
A new series of triphenylamine-based indoline dye sensitizers were molecularly designed and investigated for their potential use in dye-sensitized solar cells (DSSCs). Theoretical calculations revealed that modifying donor part of D149 by triphenylamine significantly altered the electronic structures, MO energies, and intramolecular charge transfer (ICT)(More)
We studied the adsorption of C(2)H(4) and CH(2)O on the gold clusters Au(n) (n = 1-5) in various adsorption modes using density functional theory PW91 functional. We found that the binding energies of pi-C(2)H(4) and pi and O-sigma modes of CH(2)O increase first and then decrease with the cluster size. Natural bonding orbital (NBO) analyses reveal that the(More)
The stepwise hydrogenation of the C=C bond and C=O group of acrolein on Au3 and Au5 model systems is investigated using the density functional theory(DFT) PW91 functional. Our results show that the C=C hydrogenation is more favorable than that of C=O bond on Au3 with the barriers of the rate-determining step being 0.35 and 0.62 eV respectively. On the other(More)
The geometrical structures and photophysical properties of Ir(4,6-dFppy)₂(pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧O) ligand were fully investigated by density functional theory and time-dependent density functional theory. The simulated electronic structure, as well as absorption and(More)
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous(More)
  • 1