Ab initio calculation of transport properties in 1,3-diphenylpropynylidene based molecular device
| Autor: | K.L. Yao, Y. Min, G. C. Zhuang |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
010304 chemical physics Molecular junction Biophysics Ab initio Condensed Matter::Mesoscopic Systems and Quantum Hall Effect 010402 general chemistry Condensed Matter Physics 01 natural sciences Molecular physics 0104 chemical sciences Condensed Matter::Materials Science 0103 physical sciences Physics::Atomic and Molecular Clusters Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology |
| Zdroj: | Molecular Physics. 118 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2020.1728408 |
| Popis: | Using an ab initio method based on non-equilibrium Green’s functions (NEGF) combined with density functional theory (DFT), a calculation of the transport properties of a single molecular junction b... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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