کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377015 | 1389377 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Influences of the molecule-electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Influences of the molecule-electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction Influences of the molecule-electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction](/preview/png/5377015.png)
چکیده انگلیسی
Two popular models of the gold-4,4 bipyridine (44BPD)-gold molecular junction, i.e., the direct contact of the 44BPD molecule with the Au(1Â 1Â 1) surface and the intermediary contact through one extra gold atom on each side, were studied using density functional theory calculations under periodic boundary conditions. The relative position of the Fermi level is changed by the extra gold atom from well below the LUMO (lowest unoccupied molecular orbital) of the 44BPD molecule in the direct contact model to within the energy range of the LUMO in the intermediary contact model, indicating that the local structure of the contact can significantly affect the conducting characteristics of the junction. The dependence of the molecule-electrode interaction on the interface structure was also investigated in details.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 327, Issue 1, 21 August 2006, Pages 1-9
Journal: Chemical Physics - Volume 327, Issue 1, 21 August 2006, Pages 1-9
نویسندگان
Shimin Hou, Jing Ning, Ziyong Shen, Xingyu Zhao, Zengquan Xue,