Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory

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dc.contributor.authorDey, Gangotri
dc.contributor.authorElliott, Simon D.
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2016-04-26T08:29:30Z
dc.date.available2016-04-26T08:29:30Z
dc.date.issued2013-11-14
dc.date.updated2015-04-13T16:08:05Z
dc.description.abstractWe propose dual functional copper complexes that may act both as reducing agents and as Cu sources for prospective Cu atomic layer deposition. The example here is a CuH carbene complex, which can donate the H− anion to another Cu precursor forming neutral by-products and metallic Cu(0). We compute that such a reaction is thermodynamically possible because the Cu–H bond is weaker than that of Cu–C (from the carbene). Most other neutral ligands such as PPh3 and BEt3 show opposite order of bond strengths. We also find that substitution in the carbene by electronegative groups reduces the Cu–H bond strength. This further facilitates the donation of H− to the surface. The most promising copper carbene precursor is computed to be 1,3-diphenyl-4,5-imidazolidinedithione copper hydride (S-NHC)–CuH.en
dc.description.sponsorshipScience Foundation Ireland (SFI Grant No. 09.IN1.I2628)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationDEY, G. & ELLIOTT, S. D. 2013. Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory. Theoretical Chemistry Accounts, 133, 1-7. http://dx.doi.org/10.1007/s00214-013-1416-yen
dc.identifier.doi10.1007/s00214-013-1416-y
dc.identifier.endpage1416 (7)en
dc.identifier.issn1432-2234
dc.identifier.journaltitleTheoretical Chemistry Accountsen
dc.identifier.startpage1416 (1)en
dc.identifier.urihttps://hdl.handle.net/10468/2476
dc.identifier.volume133en
dc.language.isoenen
dc.publisherSpringer Verlagen
dc.rights© Springer-Verlag Berlin Heidelberg 2013. The final publication is available at Springer http://dx.doi.org/10.1007/s00214-013-1416-yen
dc.subjectALDen
dc.subjectCarbene hydrideen
dc.subjectDFTen
dc.subjectCuen
dc.subjectAtomic layer depositionen
dc.subjectAuxiliary basis setsen
dc.subjectThin filmsen
dc.subjectConjugate reductionen
dc.subjectSeed layersen
dc.titleCopper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theoryen
dc.typeArticle (peer-reviewed)en
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