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

Show simple item record

dc.contributor.author Dey, Gangotri
dc.contributor.author Elliott, Simon D.
dc.date.accessioned 2016-04-26T08:29:30Z
dc.date.available 2016-04-26T08:29:30Z
dc.date.issued 2013-11-14
dc.identifier.citation DEY, 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-y en
dc.identifier.volume 133 en
dc.identifier.startpage 1416 (1) en
dc.identifier.endpage 1416 (7) en
dc.identifier.issn 1432-2234
dc.identifier.uri http://hdl.handle.net/10468/2476
dc.identifier.doi 10.1007/s00214-013-1416-y
dc.description.abstract We 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.sponsorship Science Foundation Ireland (SFI Grant No. 09.IN1.I2628) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Springer Verlag en
dc.rights © Springer-Verlag Berlin Heidelberg 2013. The final publication is available at Springer http://dx.doi.org/10.1007/s00214-013-1416-y en
dc.subject ALD en
dc.subject Carbene hydride en
dc.subject DFT en
dc.subject Cu en
dc.subject Atomic layer deposition en
dc.subject Auxiliary basis sets en
dc.subject Thin films en
dc.subject Conjugate reduction en
dc.subject Seed layers en
dc.title Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Simon Elliott, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: simon.elliott@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2015-04-13T16:08:05Z
dc.description.version Accepted Version en
dc.internal.rssid 241509327
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Theoretical Chemistry Accounts en
dc.internal.copyrightchecked Yes !!CORA!! AV + 12 months embargo+set statement en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress simon.elliott@tyndall.ie en


Files in this item

This item appears in the following Collection(s)

Show simple item record

This website uses cookies. By using this website, you consent to the use of cookies in accordance with the UCC Privacy and Cookies Statement. For more information about cookies and how you can disable them, visit our Privacy and Cookies statement