국가지식-학술정보
Comparison of Bonding Characteristics of Hydrogen in Ti<sub>2</sub>Pd and Pd<sub>2</sub>Ti Alloys
Comparison of Bonding Characteristics of Hydrogen in Ti<sub>2</sub>Pd and Pd<sub>2</sub>Ti Alloys
- 대한화학회
- Bulletin of the Korean Chemical Society
- Vol.32 No.6
-
2011.011879 - 1883 (5 pages)
- 0
커버이미지 없음
The electronic structure and bonding in $Ti_2Pd$ and $Pd_2Ti$ alloys with and without hydrogen as an interstitial atom were studied by performing extended Huckel tight-binding band calculations. The hydrogen absorption near an octahedral site is found to be a favorable process in $Ti_2Pd$ rather than in $Pd_2Ti$. In metal hydrides, the metal-hydrogen bonding contribution is crucial to the stability of the system. The stronger interaction of hydrogen with Ti atoms in $Ti_2PdH_2$ than with Pd atoms in $Pd_2TiH_2$ is analyzed by perturbation theory.
(0)
(0)