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| CH_4／Ni（111）化学吸附解离反应终态的理论研究 | |
| 引用本文： | 马晨生,马理,杨忠志.CH_4／Ni（111）化学吸附解离反应终态的理论研究[J].吉林大学学报(理学版),1994(1). |
| 作者姓名： | 马晨生 马理 杨忠志 |
| 作者单位： | 吉林大学理论化学研究所 |
| 摘 要： | 采用ＣＮＤＯ和ＡＳＥＤ－ＭＯ方法，选择Ｎｉ＿（１０）原子簇模拟Ｎｉ（１１１）晶面，分别对ＣＨ＿３／Ｎｉ（１１１）和Ｎ／Ｎｉ（１１１）吸附体系进行了研究，所得结论与实验基本一致。 |
| 关 键 词： | CH＿3／Ni（111）吸附体系，N／Ni（111）吸附体系，Ni＿（10）原子簇，反应终态，全略微 |
Theoretical Studies on the Final State of Dissociation of Chemisorptive system CH_4/Ni(111) |
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| Ma Chensheng,Ma Li,Yang Zhongzhi.Theoretical Studies on the Final State of Dissociation of Chemisorptive system CH_4/Ni(111)[J].Journal of Jilin University: Sci Ed,1994(1). | |
| Authors: | Ma Chensheng Ma Li Yang Zhongzhi |
| Abstract: | The final state of chemisorptive system CH_3/Ni(111)was studied using the CN-DO and ASED-MO metliods. In calculation the Ni(111)surface was modeled by the Ni clus-ter.The results obtained are in agreement with experiments. |
| Keywords: | CH_3/Ni(111)chemisorptive system H/Ni(111) chemisorptive system Ni_(10)cluster final state of dissociation CNDO ASED-MO |
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