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- Title
Density functional theory study of acrolein adsorption on graphyne.
- Authors
Karami, A.R.
- Abstract
We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.
- Subjects
DENSITY functional theory; ACROLEIN; ELECTRIC properties of graphene; PHYSISORPTION; N-type semiconductors
- Publication
Canadian Journal of Chemistry, 2015, Vol 93, Issue 11, p1261
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2015-0267