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• W2023270573 startingPage "9343" @default.
• W2023270573 abstract "Chemical functionalization of BN graphene allows wider flexibility in engineering its electronic and magnetic properties as well as its chemical reactivity, thus making it have potential applications in many fields. In the present work, the chemical functionalization of BN graphene with six different metal-arenes (MC6H6, M = Ti, V, Cr, Mn, Fe, and Co) has been studied systematically by performing density functional theory (DFT) calculations. Particular attention is paid to searching for the most stable configurations, calculating the corresponding binding energies, and evaluating the effects of MC6H6 functionalization on the electronic and magnetic properties of BN graphene. We find that all of the studied MC6H6 groups can be stably adsorbed on BN graphene, with binding energies ranging from 0.97 eV (for FeC6H6) to 1.40 eV (for MnC6H6), which are weakly dependent on the concentration of adsorbates. Moreover, the adsorption of MC6H6 groups can induce certain impurity states within the band gap of the pristine BN graphene, leading to a reduction of the band gap. Most MC6H6/BN graphenes exhibit nonzero magnetic moments, contributed largely by the transition metal atoms. Interestingly, the adsorption of an O2 molecule on BN graphene is greatly enhanced due to MC6H6 functionalization. The elongation of the O–O bonds of the adsorbed O2 molecules indicates that MC6H6/BN graphenes could be used to fabricate oxidative catalysts." @default.
• W2023270573 created "2016-06-24" @default.
• W2023270573 creator A5011941921 @default.
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• W2023270573 creator A5088533821 @default.
• W2023270573 date "2012-01-01" @default.
• W2023270573 modified "2023-09-26" @default.
• W2023270573 title "Chemical functionalization of BN graphene with the metal-arene group: a theoretical study" @default.
• W2023270573 cites W1848050949 @default.
• W2023270573 cites W1965401796 @default.
• W2023270573 cites W1965752441 @default.
• W2023270573 cites W1966750682 @default.
• W2023270573 cites W1973070144 @default.
• W2023270573 cites W1974779701 @default.
• W2023270573 cites W1975192769 @default.
• W2023270573 cites W1975687626 @default.
• W2023270573 cites W1976156302 @default.
• W2023270573 cites W1976199200 @default.
• W2023270573 cites W1981053966 @default.
• W2023270573 cites W1981368803 @default.
• W2023270573 cites W1982233616 @default.
• W2023270573 cites W1982770401 @default.
• W2023270573 cites W1983615153 @default.
• W2023270573 cites W1986783124 @default.
• W2023270573 cites W1987730936 @default.
• W2023270573 cites W1995070176 @default.
• W2023270573 cites W1999021302 @default.
• W2023270573 cites W1999733255 @default.
• W2023270573 cites W2003709668 @default.
• W2023270573 cites W2005667325 @default.
• W2023270573 cites W2009108595 @default.
• W2023270573 cites W2010980487 @default.
• W2023270573 cites W2013795331 @default.
• W2023270573 cites W2015789726 @default.
• W2023270573 cites W2015917682 @default.
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• W2023270573 cites W2020593152 @default.
• W2023270573 cites W2024470821 @default.
• W2023270573 cites W2030642216 @default.
• W2023270573 cites W2032823609 @default.
• W2023270573 cites W2036113194 @default.
• W2023270573 cites W2040359913 @default.
• W2023270573 cites W2042120536 @default.
• W2023270573 cites W2042490355 @default.
• W2023270573 cites W2053949381 @default.
• W2023270573 cites W2057330747 @default.
• W2023270573 cites W2057421767 @default.
• W2023270573 cites W2058122340 @default.
• W2023270573 cites W2058828580 @default.
• W2023270573 cites W2059637046 @default.
• W2023270573 cites W2060596173 @default.
• W2023270573 cites W2061668200 @default.
• W2023270573 cites W2065832042 @default.
• W2023270573 cites W2071955309 @default.
• W2023270573 cites W2072214543 @default.
• W2023270573 cites W2075465179 @default.
• W2023270573 cites W2076280913 @default.
• W2023270573 cites W2078792724 @default.
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• W2023270573 cites W2083872675 @default.
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• W2023270573 cites W2091532588 @default.
• W2023270573 cites W2091587267 @default.
• W2023270573 cites W2093287115 @default.
• W2023270573 cites W2105685140 @default.
• W2023270573 cites W2106654882 @default.
• W2023270573 cites W2109582628 @default.
• W2023270573 cites W2118437047 @default.
• W2023270573 cites W2124933477 @default.
• W2023270573 cites W2129515233 @default.
• W2023270573 cites W2140649400 @default.
• W2023270573 cites W2162348793 @default.
• W2023270573 cites W2312328916 @default.
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• W2023270573 doi "https://doi.org/10.1039/c2jm30580a" @default.
• W2023270573 hasPublicationYear "2012" @default.
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