title: A large gap opening of graphene induced by the adsorption of CO on the Al-doped site.
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.
authors.affiliation: Young Researchers and Elite club, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Ali Ahmadi
authors.initials: AA
authors.lastname: Peyghan
authors.forename: Maziar
authors.initials: M
authors.lastname: Noei
authors.forename: Mohammad Bigdeli
authors.initials: MB
authors.lastname: Tabar
mesh_terms: D000327:Adsorption; D000393:Air Pollutants / Q000737:chemistry* / Q000302:isolation & purification; D000535:Aluminum / Q000737:chemistry; D002248:Carbon Monoxide / Q000737:chemistry* / Q000302:isolation & purification; D003198:Computer Simulation; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D012825:Silicon / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D000393:Air Pollutants; D006108:Graphite; D002248:Carbon Monoxide; D000535:Aluminum; D012825:Silicon
references.citation: Science. 2004 Oct 22;306(5696):666-9
references.pmid: 15499015
references.citation: Nanotechnology. 2009 Jun 17;20(24):245501
references.pmid: 19468162
references.citation: Nat Mater. 2010 Apr;9(4):315-9
references.pmid: 20228819
references.citation: J Mol Model. 2012 Jun;18(6):2653-8
references.pmid: 22086460
references.citation: J Mol Model. 2011 Aug;17(8):2093-7
references.pmid: 21161668
references.citation: J Mol Model. 2013 Feb;19(2):859-70
references.pmid: 23073700
references.citation: J Mol Model. 2012 May;18(5):2043-54
references.pmid: 21881853
references.citation: Phys Rev Lett. 2008 Apr 4;100(13):136804
references.pmid: 18517984
references.citation: Phys Rev Lett. 2006 Nov 24;97(21):216803
references.pmid: 17155765
references.citation: J Comput Chem. 2006 Nov 30;27(15):1787-99
references.pmid: 16955487
references.citation: Nat Mater. 2007 Sep;6(9):652-5
references.pmid: 17660825
references.citation: J Mol Model. 2012 Aug;18(8):3535-40
references.pmid: 22327958
references.citation: Nanotechnology. 2009 May 6;20(18):185504
references.pmid: 19420616
references.citation: J Comput Chem. 2008 Apr 15;29(5):839-45
references.pmid: 17849392