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다차원탄소재료연구단
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Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study

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dc.contributor.authorMasood Yousaf-
dc.contributor.authorDongbin Shin-
dc.contributor.authorRodney S. Ruoff-
dc.contributor.authorNoejung Park-
dc.date.available2016-03-07T06:36:41Z-
dc.date.created2016-01-22-
dc.date.issued2015-12-
dc.identifier.issn1948-7185-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/2412-
dc.description.abstractWe used ab initio molecular dynamics (AIMD) to investigate the effect of a monochromatic oscillating electric field in resonance with a particular molecular vibration on surfaces. As a case study, AIMD simulations were carried out for hydroxyl functional groups on graphene. When the frequency of the applied field matches with the C-OH vibration frequency, the amplitude is monotonically amplified, leading to a complete desorption from the surface, overcoming the substantial barrier. This suggests the possibility of activating a particular bond without damaging the remaining surface. We extended this work to the case of the amination of sp(2)-bonded carbon surfaces and discussed the general perspective that, in general, an unfavorable chemical process can be activated by applying an external electric field with an appropriate resonance frequency. © 2015 American Chemical Society-
dc.description.uri1-
dc.language영어-
dc.publisherAMER CHEMICAL SOC-
dc.titleSelective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000366886000036-
dc.identifier.scopusid2-s2.0-84952064170-
dc.identifier.rimsid22095ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorMasood Yousaf-
dc.contributor.affiliatedAuthorRodney S. Ruoff-
dc.contributor.affiliatedAuthorNoejung Park-
dc.identifier.doi10.1021/acs.jpclett.5b02420-
dc.identifier.bibliographicCitationJOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.6, no.24, pp.5094 - 5099-
dc.citation.titleJOURNAL OF PHYSICAL CHEMISTRY LETTERS-
dc.citation.volume6-
dc.citation.number24-
dc.citation.startPage5094-
dc.citation.endPage5099-
dc.date.scptcdate2018-10-01-
dc.description.scptc1-
dc.description.journalClass1-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.subject.keywordPlusNANOMATERIALS-
dc.subject.keywordPlusEFFICIENT-
dc.subject.keywordPlusPLASMA-
dc.subject.keywordPlusPSEUDOPOTENTIALS-
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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