کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376460 | 1504322 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A corrected NEGFÂ +Â DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration
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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: A corrected NEGFÂ +Â DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration A corrected NEGFÂ +Â DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration](/preview/png/5376460.png)
چکیده انگلیسی
We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 336, Issues 2â3, 27 July 2007, Pages 127-135
Journal: Chemical Physics - Volume 336, Issues 2â3, 27 July 2007, Pages 127-135
نویسندگان
Rui Li, Jiaxing Zhang, Shimin Hou, Zekan Qian, Ziyong Shen, Xingyu Zhao, Zengquan Xue,