کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5373238 1504207 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene
چکیده انگلیسی


- With a QM/MM approach Coulomb blockade diamonds are explicitly constructed.
- The method enables investigation of chemical features for any molecular geometry.
- The constructed Coulomb blockade diamonds offers direct comparison to experiments.

Single-molecule transistor experiments offer the ultimate probe of a molecule's redox chemistry. With a combined quantum mechanics/molecular mechanics computational method and an electrostatic model of the junction, the Coulomb blockade diamonds can be reconstructed. We present computations on 1,4-diamino-benzene (OPVN) in a molecular transport junction, and focus on the chemical features such as electrostatic stabilization, importance of binding group, and binding distance. Thus the explicit construction of the Coulomb blockade diamonds offers a method for direct comparison between different molecular junctions and thus also with experiments.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 459, 28 September 2015, Pages 40-44
نویسندگان
, , , ,