| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Electronic Structures and Adsorption of Li-Doped Graphenes for CO |
| LIU Xiao-Juan1, CAO Wen-Qiang2,3, HUANG Zi-Han1, YUAN Jie3, FANG Xiao-Yong1, CAO Mao-Sheng1** |
1School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081
2School of Life and Environmental Sciences, Minzu University of China, Beijing 100081
3Department of Physics, School of Sciences, Minzu University of China, Beijing 100081
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| Cite this article: |
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LIU Xiao-Juan, CAO Wen-Qiang, HUANG Zi-Han et al 2015 Chin. Phys. Lett. 32 036802 |
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Abstract We research the adsorption geometries and electronic structures of pristine graphene (p?GR) and Li?doped graphene (Li-GR) before and after CO adsorption by first-principles. The adsorption energies Ead of CO on p-GR and Li-GR are calculated. The results demonstrate that Ead of CO on Li-GR is from -3.3 eV to -3.5 eV, meanwhile Q is up to 0.13 e, which indicate that strong electrostatic attractions occur between CO and Li-GR, while CO is physically adsorbed on p-GR. The obvious accumulated charge in electron density difference and increasing carrier density suggest that the conductivity of Li-GR is improved considerably after CO adsorption. An adsorption mechanism is also proposed. Our results provide a path to achieving CO sensors with high performance.
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Published: 26 February 2015
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| PACS: |
68.35.Af
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(Atomic scale friction)
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68.35.Ja
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(Surface and interface dynamics and vibrations)
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68.35.bg
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(Semiconductors)
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68.35.B-
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(Structure of clean surfaces (and surface reconstruction))
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