| d能带金属表面化学吸附的理论方法研究 |
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| 引用本文： | 王瑞丹,徐海涛,张辉.d能带金属表面化学吸附的理论方法研究[J].沈阳师范大学学报(自然科学版),2007,25(4):445-447. |
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| 作者姓名： | 王瑞丹 徐海涛 张辉 |
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| 作者单位： | 1. 沈阳师范大学,物理科学与技术学院,辽宁,沈阳,110034
2. 海城市高级中学,物理组,辽宁,鞍山,114200 |
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| 摘 要： | d电子自身的特点,使得d能带金属在化学吸附中被广泛研究.分析了d能带金属表面的特点,介绍了处理d能带金属表面的4种化学吸附方法:高斯轨道展开法、数值基集法、混合基集法、自洽局域轨道法,其中高斯轨道展开法和数值基集法为一般的自洽方法,混合基集法和自洽局域轨道法为全自洽方法,并分析了不同方法的优缺点.
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| 关 键 词： | d能带金属 化学吸附 自洽 |
| 文章编号： | 1673-5862（2007）04-0445-03 |
| 修稿时间： | 2007-03-25 |
Theoretical Method Research of Chemisorption of the d Band Metal Surface |
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| WANG Rui-dan,XU Hai-tao,ZHANG Hui.Theoretical Method Research of Chemisorption of the d Band Metal Surface[J].Journal of Shenyang Normal University: Nat Sci Ed,2007,25(4):445-447. |
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| Authors: | WANG Rui-dan XU Hai-tao ZHANG Hui |
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| Institution: | 1. College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, China; 2. Physics Group, Haicheng Senior Middle School, Anshan 114200, China |
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| Abstract: | The d energy band metal was studied extensively in the chemisorption area for its own character.The character of the surface of the d band metal was analyzed here,and four kinds of chemisorption methods of the d band metal surface were described in detail,they are Gauss orbit spread out method,Basic figure gather methood,Mix basic gather methood and self appropriate local orbit method,among them Gauss orbit spread out method and Basic figure gather method are general self appropriate method,Mix basic gather methood and self appropriate local orbit method are fully self appropriate method.The advantages and disadvantages of the methods were also analyzed. |
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| Keywords: | d band metal chemisorption justify oneself |
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