B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study
| Autor: | Haiping Lin, Huilong Dong, Tingjun Hou, Youyong Li, Bin Lin, Chunmiao Du |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Fullerene Mechanical Engineering Fermi level Conductance Bioengineering 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Semimetal 0104 chemical sciences symbols.namesake Adsorption Mechanics of Materials Computational chemistry Chemisorption Chemical physics Density of states symbols General Materials Science Density functional theory Electrical and Electronic Engineering 0210 nano-technology |
| Zdroj: | Nanotechnology. 27(7) |
| ISSN: | 1361-6528 |
| Popis: | The adsorption of small molecules (NH3, N2, H2 and CH4) on all-boron fullerene B40 is investigated by density functional theory (DFT) and the non-equilibrium Green's function (NEGF) for its potential application in the field of single-molecular gas sensors. The high adsorption energies (-1.09 to -0.75 eV) of NH3 on different adsorption sites of the B40 surface indicate that NH3 strongly chemisorbs to B40. The charge transfer induced by the NH3 adsorption results in a modification of the density of states (DOS) of B40 near the Fermi level, and therefore changes its electronic transport properties. For all possible adsorption sites, the adsorption of NH3 exclusively leads to a decrease of the conductance of B40. Taking into consideration that the non-polar gas molecules (e.g. N2, H2 and CH4) are only physisorbed and show negligible effect on the conductance properties of B40, we would expect that B40 can be used as a single-molecular gas sensor to distinguish NH3 from non-polar gas molecules at low bias. |
| Databáze: | OpenAIRE |
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