Using first-principles calculations to study the energetical, electronic, optical and mechanical properties of energy-related materials such as hydrogen production, storage and fuel-cells, solid-state lighting, and solar cells.
| 16. |
Y. Y. Sun, Y.-H. Kim, and S. B. Zhang. ¡°Effect of spin state on the dihydrogen binding strength to transition metal centers in metal-organic frameworks¡±, J. Am. Chem. Soc. 129, 12606 (2007). |
| 15. |
M. Yang, S. J. Wang, Y. P. Feng, G. W. Peng, and Y. Y. Sun. ¡°Electronic structure of germanium nitride considered for gate dielectrics¡±, J. Appl. Phys. 102, 013507 (2007). |
| 14. |
14. M. A. K. Zilani, Y. Y. Sun, H. Xu, G. W. Peng, Y. P. Feng, X.-S. Wang, and A. T. S. Wee. ¡°Formation and stabilization of Fe-induced magic clusters on Si(111)-(7x7) template ¡±, Surf. Sci. 601, 2486 (2007). |
| 13 |
X. P. Wang, H. Y. Yu, M. F. Li, C. X. Zhu, S. Biesemans, A. Chin, Y. Y. Sun, Y. P. Feng, A. Lim, Y.-C. Yeo, W. Y. Loh, G. Q. Lo and D. L. Kwong. ¡°Wide V-fb and V-th tunability for metal-gated MOS devices with HfLaO gate dielectrics¡±, IEEE Elec. Dev. Lett. 28, 258 (2007). |
| 12. |
M. A. K. Zilani, H. Xu, Y. Y. Sun, X.-S. Wang, and A. T. S. Wee. ¡°Adsorption and thermal decomposition of C-60 on Co/Si(111)-7x7 ¡±, Appl. Surf. Sci. 253, 4554 (2007). |
| 11. |
G. W. Peng, Y. Y. Sun, A. C. H. Huan, and Y. P. Feng. ¡°Dimer rotation on the carbon-induced Si(001)-c(4x4) structure¡±, Phys. Rev. B 74, 115302 (2006). |
| 10. |
M.A.K. Zilani, H. Xu, T. Liu, Y. Y. Sun, Y. P. Feng, X.-S. Wang, and A. T. S.Wee. ¡°Electronic
structure of Co-induced magic clusters grown on Si(111)-(7x7): Scanning tunneling microscopy and
spectroscopy and real-space multiple-scattering calculations¡±, Phys. Rev. B 73, 195415 (2006). |
| 9. |
H. Xu, X. Gao, Y. Y. Sun, and A. T. S. Wee. ¡°Cobalt nanowire fabrication on activated nitrogen-templated Cu(210) surface¡±, Jpn. J. Appl. Phys. 45, 2106 (2006). |
| 8. |
M. A. K. Zilani, Y. Y. Sun, H. Xu, Y. P. Feng, X.-S. Wang, and A. T. S. Wee. ¡°Reactive Co
magic cluster formation on Si(111)-(7x7)¡±, Phys. Rev. B 72, 193402 (2005). |
| 7. |
Y. Y. Sun, A. C. H. Huan, Y. P. Feng, and A. T. S.Wee. ¡°Reduction of amplitude and wavelength
of Friedel oscillation on Na(111) surface¡±, Phys. Rev. B 72, 153404 (2005). |
| 6. |
H. Xu, Y. Y. Sun, Y. G. Li, Y. P. Feng, A. T. S. Wee, and A. C. H. Huan. ¡°STM observation of
Ga-dimers on a GaAs(001)-c(8x2)-Ga surface¡±, Phys. Rev. B (Rapid Communication) 70, 081313
(2004). |
| 5. |
Y. Y. Sun, H. Xu, Y. P. Feng, A. C. H. Huan, and A. T. S. Wee. ¡°Rule for structures of open
metal surfaces¡±, Phys. Rev. Lett. 93, 136102 (2004).
|
| 4. |
Y. Y. Sun, H. Xu, Y. P. Feng, A. C. H. Huan, and A. T. S. Wee. ¡°Multilayer relaxations of
(311), (331) and (210) fcc transition metal surfaces studied by pseudopotential DFT calculations¡±,
Surf. Sci. 548, 309 (2004). |
| 3. |
Y. Y. Sun, H. Xu, Y. P. Feng, A. C. H. Huan, and A. T. S. Wee. ¡°Structure of Fe(310) studied by
quantitative LEED analysis and pseudopotential DFT calculations¡±, Surf. Sci. 546, L808 (2003). |
| 2. |
Y. Y. Sun, H. Xu, J. C. Zheng, J. Y. Zhou, Y. P. Feng, A. C. H. Huan, and A. T. S. Wee.
¡°Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential
density functional theory calculations¡±, Phys. Rev. B 68, 115420 (2003). |
| 1. |
Y. Y. Sun, A. T. S. Wee, and A. C. H. Huan. ¡°Study of a computational-time-saving scheme for
quantitative LEED analysis by the matrix inversion method¡±, Surf. Rev. Lett. 10, 493 (2003). |
