Electronic transport through a CNT-Pseudopeptide-CNT hybrid material
| Autor: | James P. Lewis, Nicolas Bruque, Roger K. Lake, Rajeev R. Pandey, H. Wang |
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| Rok vydání: | 2005 |
| Předmět: |
Materials science
Hydrogen General Chemical Engineering chemistry.chemical_element General Chemistry Carbon nanotube Condensed Matter Physics law.invention Electron transmission Molecular dynamics Electron transfer Formalism (philosophy of mathematics) chemistry Chemical physics law Modeling and Simulation General Materials Science Density functional theory Atomic physics Hybrid material Information Systems |
| Zdroj: | Molecular Simulation. 31:859-864 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | We present electron transmission studies on a pseudopeptide fragment (P) linking two (10,0) semi-infinite carbon nanotubes (CNTs). Calculations are performed using the non-equilibrium Green function formalism (NEGF) implemented within the tight-binding molecular dynamics density functional theory code FIREBALL. Results are compared with the transmission for an ideal (10,0) infinite CNT and a hydrogen passivated CNT-pseudopeptide-CNT (CNT–P–CNT) structure. The transmission spectrum indicates that the pseudopeptide fragment acts as a good bridge for hole transfer and strongly suppresses electron transfer. |
| Databáze: | OpenAIRE |
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