کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5363018 | 1388296 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interaction of bathocuproine with metals (Ca, Mg, Al, Ag, and Au) studied by density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 256, Issue 9, 15 February 2010, Pages 2661-2667
Journal: Applied Surface Science - Volume 256, Issue 9, 15 February 2010, Pages 2661-2667
نویسندگان
Mahesh Datt Bhatt, Shugo Suzuki, Takeaki Sakurai, Katsuhiro Akimoto,