<P>On the basis of the PBE-D2 calculation that empirically includes van der Waals interaction to the standard GGA approximation of Perdew, Berke, and Ernzerhof, we have investigated the adsorption of paramagnetic O<SUB>2</SUB> and NO...
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https://www.riss.kr/link?id=A107752245
2011
-
SCOPUS,SCIE
학술저널
10971-10978(8쪽)
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
<P>On the basis of the PBE-D2 calculation that empirically includes van der Waals interaction to the standard GGA approximation of Perdew, Berke, and Ernzerhof, we have investigated the adsorption of paramagnetic O<SUB>2</SUB> and NO...
<P>On the basis of the PBE-D2 calculation that empirically includes van der Waals interaction to the standard GGA approximation of Perdew, Berke, and Ernzerhof, we have investigated the adsorption of paramagnetic O<SUB>2</SUB> and NO on pristine, N-doped, and P-doped graphene. We found that the van der Waals interaction makes an important contribution to the physisorption energy and to the adsorption geometry of these gases in pristine and N-doped graphene. A detailed band-structure calculation shows that the electrostatic interaction due to charge transfer is also important, causing their adsorption on 2N-doped graphene to be appreciably stronger than that on pristine graphene or 1N-doped graphene. In the case of the adsorption of two molecules on 2N-doped graphene, spins of two adsorbed molecules couple differently depending upon the kind of gas molecules. Meanwhile, chemisorption of two O<SUB>2</SUB> atoms leaves the 2P-doped graphene a nonmagnetic semiconductor, while adsorption of two NO molecules turns the system into a magnetic semiconductor.</P><P><B>Graphic Abstract</B>
<IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpccck/2011/jpccck.2011.115.issue-22/jp200783b/production/images/medium/jp-2011-00783b_0004.gif'></P>