结构化学
結構化學
결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2004年
8期
845-849
,共5页
吕乃霞%徐艺军%陈文凯%章永凡%李俊篯
呂迺霞%徐藝軍%陳文凱%章永凡%李俊篯
려내하%서예군%진문개%장영범%리준전
GaN%chemisorption%NH3%cluster model%DFT/B3LYP
The ammonia adsorption on the GaN (0001) surface has been investigated by using DFT/B3LYP method combined with the cluster model approach. The dissociative adsorp- tion of NH2 and H is found thermodynamically favored relative to the molecular NH3 adsorption by decreasing the total energy of 0.95 eV. The adsorption geometries of the molecular and dis- sociative NH3 are given in detail, among which the molecular NH3 bonds to the surface Ga with its lone electronic pair, and the N atom of NH2 adspecies forms the four-fold coordinated N by bridging two surface Ga atoms.
