000060932 001__ 60932
000060932 005__ 20200221144300.0
000060932 0247_ $$2doi$$a10.1039/c6ra15477h
000060932 0248_ $$2sideral$$a98377
000060932 037__ $$aART-2016-98377
000060932 041__ $$aeng
000060932 100__ $$aFerradas, Ruben R.
000060932 245__ $$aLow variability of single-molecule conductance assisted by bulky metal–molecule contacts
000060932 260__ $$c2016
000060932 5060_ $$aAccess copy available to the general public$$fUnrestricted
000060932 5203_ $$aA detailed study of the trimethylsilylethynyl moiety, –C[triple bond, length as m-dash]CSiMe3 (TMSE), as an anchoring group in metal|molecule|metal junctions, using a combination of experiment and density functional theory is presented. It is shown that the TMSE anchoring group provides improved control over the molecule–substrate arrangement within metal|molecule|metal junctions, with the steric bulk of the methyl groups limiting the number of highly transmissive binding sites at the electrode surface, resulting in a single sharp peak in the conductance histograms recorded by both the in situ break junction and I(s) STM techniques. As a consequence of the low accessibility of the TMSE group to surface binding configurations of measurable conductance, only about 10% of gold break junction formation cycles result in the clear formation of molecular junctions in the experimental histograms. The DFT-computed transmission characteristics of junctions formed from the TMSE-contacted oligo(phenylene)ethynylene (OPE)-based molecules described here are dominated by tunneling effects through the highest-occupied molecular orbitals (HOMOs). This gives rise to similar conductance characteristics in these TMSE-contacted systems as found in low conductance-type junctions based on comparably structured OPE-derivatives with amine-contacts that also conduct through HOMO-based channels.
000060932 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E54$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2012-33198$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2012-50187-EXP$$9info:eu-repo/grantAgreement/ES/MINECO/FIS2012-34858$$9info:eu-repo/grantAgreement/ES/MINECO/RYC-2010-06053
000060932 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000060932 590__ $$a3.108$$b2016
000060932 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b59 / 166 = 0.355$$c2016$$dQ2$$eT2
000060932 592__ $$a0.889$$b2016
000060932 593__ $$aChemistry (miscellaneous)$$c2016$$dQ1
000060932 593__ $$aChemical Engineering (miscellaneous)$$c2016$$dQ1
000060932 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000060932 700__ $$aMarques-Gonzalez, Santiago
000060932 700__ $$aOsorio, Henrry M.
000060932 700__ $$aFerrer, Jaime
000060932 700__ $$0(orcid)0000-0002-4729-9578$$aCea, Pilar$$uUniversidad de Zaragoza
000060932 700__ $$aMilan, David C.
000060932 700__ $$aVezzoli, Andrea
000060932 700__ $$aHiggins, Simon J.
000060932 700__ $$aNichols, Richard J.
000060932 700__ $$aLow, Paul J.
000060932 700__ $$aGarcia-Suarez, Victor M.
000060932 700__ $$0(orcid)0000-0001-9193-3874$$aMartin, Santiago$$uUniversidad de Zaragoza
000060932 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000060932 773__ $$g6, 79 (2016), 75111-75121$$pRSC ADVANCES$$tRSC Advances$$x2046-2069
000060932 8564_ $$s818895$$uhttps://zaguan.unizar.es/record/60932/files/texto_completo.pdf$$yVersión publicada
000060932 8564_ $$s113296$$uhttps://zaguan.unizar.es/record/60932/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000060932 909CO $$ooai:zaguan.unizar.es:60932$$particulos$$pdriver
000060932 951__ $$a2020-02-21-13:32:05
000060932 980__ $$aARTICLE