ArticleJournal of molecular modeling2013
A large gap opening of graphene induced by the adsorption of CO on the Al-doped site.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Al-Decorated CMolecules (Basel, Switzerland) · 2022Article
- In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors.RSC advances · 2021Article
- Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid.Journal of molecular modeling · 2021Review
- Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries.Journal of molecular modeling · 2021Article
- Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.Journal of molecular modeling · 2018Article
- Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.Journal of molecular modeling · 2017Article
- A theoretical study on monoatomic BN nanochains and nanorings.Journal of molecular modeling · 2016Article
- N-H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies.Journal of molecular modeling · 2016Article
- Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells.Scientific reports · 2014Article
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Authors and funding
3 authors.
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Abstract
We investigated CO adsorption on the pristine, Stone-Wales (SW) defected, Al- and Si- doped graphenes by using density functional calculations in terms of geometric, energetic and electronic properties. It was found that CO molecule is weakly adsorbed on the pristine and SW defected graphenes and their electronic properties were slightly changed. The Al- and Si- doped graphenes show high reactivity toward CO, so calculated adoption energies are about -11.40 and -13.75 kcal mol(-1) in the most favorable states. It was found that, among all the structures, the electronic properties of Al-doped graphene are strongly sensitive to the presence of CO molecule. We demonstrate the existence of a large Eg opening of 0.87 eV in graphene which is induced by Al-doping and CO adsorption.
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