Calculation of C60 Adsorption on Metal Surfaces

被引：0
|
作者：
刘达
杨金龙
吴自勤
候建国
机构：
[1] 中国科学技术大学结构分析研究开放实验室和选键化学开放实验室
[2] 海南大学理工学院
来源：
化学物理学报 | 1998年 / 03期
关键词：
C60; 金属表面; 电子结构; 化学吸附;
D O I：
暂无
中图分类号：
O613.71 [碳C];
学科分类号：
摘要：
用离散变分局域密度泛函方法研究了Ｃ６０在Ａｌ（１１１）、Ｃｕ（１１１）和Ａｇ（１１１）表面的电子结构性质。Ｃ６０／金属界面系统通过用Ｃ２４Ｈ１２取代Ｃ６０和用１０个金属原子代表衬底来简化。计算了Ｃ６０在金属衬底上的吸附高度、吸附能量及两者之间的电荷转移。发现Ｃ６０与Ａｌ（１１１）、Ｃｕ（１１１）和Ａｇ（１１１）表面通过共价键（其中混杂少量的离子键）相结合。
引用
收藏
页码：36 / 41
页数：6
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