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尝试用密度泛函理论B3LYP方法,计算研究了Ag(111)面上烷烃硫醇自组织单分子层中分子间通过底物的作用能(间接作用能)的大小,揭示了它与单体吸附能绝对值的正比关系,阐明了其物理本质.DFT的计算结果与以前提出的间接作用能的半经验表达式定性一致.
吸附分子间通过底物的作用能的密度泛函理论计算
【摘 要】
：
尝试用密度泛函理论B3LYP方法,计算研究了Ag(111)面上烷烃硫醇自组织单分子层中分子间通过底物的作用能(间接作用能)的大小,揭示了它与单体吸附能绝对值的正比关系,阐明了其
【机 构】
：
中国科学技术大学化学物理系,Department of Chemical Physics
【出 处】
：
化学物理学报
【发表日期】
：
2004年期
【基金项目】
：
高等学校博士学科点专项科研项目;国家自然科学基金
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