A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective
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- 作者：M.D. Ganjic ; ganji_md@yahoo.com" class="auth_mail" title="E-mail the corresponding author ; S. Jameh-Bozorgib ; M. Rezvania
- 关键词：vdW-DF ; Graphene ; h-AlN ; h-SiC ; Formaldehyde ; Sensor
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：30 October 2016
- 年：2016
- 卷：384
- 期：Complete
- 页码：175-181
- 全文大小：1823 K
文摘
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The meaningful enhancement in binding energy values and electrical conductivity of h-AlN nanosheet can be potential candidate for detection of formaldehydemolecule.
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The adsorption of formaldehyde molecule changed the conductivity of monolayer honeycomb structure especially h-AlN nanosheet.
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The favorable adsorption sites of formaldehyde molecule depend on binding energy, HOMO-LUMO gap, Mulliken, Hirshfeld and Voronoi population.