Interaction of bathocuproine with metals (Ca, Mg, Al, Ag, and Au) studied by density functional theory
Interaction of bathocuproine with metals (Ca, Mg, Al, Ag, and Au) studied by density functional theory
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DOI：
10.1016/j.apsusc.2009.11.044
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发表时间：
2010-02
影响因子：
6.7
通讯作者：
Mahesh Datt Bhatt;Shugo Suzuki;T. Sakurai;K. Akimoto
中科院分区：
文献类型：
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作者：
Mahesh Datt Bhatt;Shugo Suzuki;T. Sakurai;K. Akimoto
用密度泛函理论研究了浴铜灵（BCP）分子与金属表面界面的电子结构。嵌段共聚物与金属表面的键能随金属功函数的减小而增大，即Au、Ag、Al、Mg和Ca的顺序为：电荷转移也随着金属功函数的降低而增加。分析了BCP的费米能级和最低未占分子轨道是由BCP和金属轨道组成的，并在此基础上讨论了BCP和金属之间的电子输运性质。
Electronic structure of the interface between a bathocuproine (BCP) molecule and metal surface was studied by density functional theory. The bond energy of BCP with metal surface increased with decreasing work function of metals, that is, Au, Ag, Al, Mg, and Ca in this order. The charge transfer also increased with decreasing metal work function. It was analyzed that the Fermi level and the lowest unoccupied molecular orbital of BCP are composed of both BCP and metal orbital component, and electron transport properties across the BCP and metal is discussed based on these analyses.