摘要
本文构造了H—Ru相互作用的五参数Morse势,用经典的对势方法研究了氢原子在Ru(0001)和RU(1010)面上的吸附和扩散,得到了氢原子在两个表面上的吸附位、吸附几何、结合能及本征振动等数据与实验结果符合得很好;同时研究了两个体系的吸附扩散势能面结构.
The 5 - parameters Morse potential of interaction between hydrogen and ruthenium was constructed. The adsorption and diffusion of a hydrogen atom on Ru(0001) and Ru(1010) surfaces were studied by means of the classical pair - potential. Data of the adsorption sites, adsorption geometry, binding energy and eigenvibration energy etc. for a hydrogen atom on the above surfaces were obtained. They are in agreement with the experimental results well. Then the structures of potential energy surfaces for the above systems were systematically investigated.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1997年第12期1158-1164,共7页
Acta Chimica Sinica
基金
国家自然科学基金
山东省自然科学基金资助课题
