000021675 001__ 21675
000021675 005__ 20230426083035.0
000021675 0247_ $$2DOI$$a10.1103/PhysRevB.85.245435
000021675 0247_ $$2WOS$$aWOS:000305538300010
000021675 0247_ $$2Handle$$a2128/10859
000021675 037__ $$aPreJuSER-21675
000021675 041__ $$aeng
000021675 082__ $$a530
000021675 084__ $$2WoS$$aPhysics, Condensed Matter
000021675 1001_ $$0P:(DE-Juel1)VDB87430$$aTsukamoto, S.$$b0$$uFZJ
000021675 245__ $$aTuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study
000021675 260__ $$aCollege Park, Md.$$bAPS$$c2012
000021675 300__ $$a245435
000021675 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
000021675 3367_ $$2DataCite$$aOutput Types/Journal article
000021675 3367_ $$00$$2EndNote$$aJournal Article
000021675 3367_ $$2BibTeX$$aARTICLE
000021675 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000021675 3367_ $$2DRIVER$$aarticle
000021675 440_0 $$04919$$aPhysical Review B$$v85$$x1098-0121$$y245435
000021675 500__ $$3POF3_Assignment on 2016-02-29
000021675 500__ $$aThe authors acknowledge the help of T. Ono from Osaka University for providing the electronic structure calculation code and for fruitful discussion. This work is supported in part by the Strategic German-Japanese Cooperative Program of Deutsche Forschungsgemeinschaft (DFG) and Japan Science and Technology Agency (JST), and by DFG Priority Program SPP1243. A part of the computations presented in this paper were carried out using the supercomputer JUGENE at Julich Supercomputing Centre, Forschungszentrum Julich.
000021675 520__ $$aIn this first-principles study, we present density-functional calculations of the electronic structures and electron transport properties of organic molecular junctions with several anchoring groups containing atoms with different electronegativities, i.e., benzenediboronate (BDB), benzenedicarboxylate (BDC), and dinitrobenzene (DNB) molecular junctions sandwiched between two Cu(110) electrodes. The electronic-structure calculations exhibit a significant difference in the density of states not only at the anchoring groups but also at the aromatic rings of the molecular junctions, suggesting that the electron transport is specific for each system. Our transport calculations show that the BDB and DNB molecular junctions have finite electron transmissions at the zero-bias limit while the BDC molecular junction has a negligible electron transmission. Moreover, for the BDB and DNB systems, the electron transmission channels around the Fermi energy reveal fingerprint features, which provide specific functionalities for the molecular junctions. Therefore, our theoretical results demonstrate the possibility to precisely tune the electron transport properties of molecular junctions by engineering the anchoring groups at the single-atom level.
000021675 536__ $$0G:(DE-Juel1)FUEK412$$2G:(DE-HGF)$$aGrundlagen für zukünftige Informationstechnologien$$cP42$$x0
000021675 542__ $$2Crossref$$i2012-06-20$$uhttp://link.aps.org/licenses/aps-default-license
000021675 588__ $$aDataset connected to Web of Science
000021675 650_7 $$2WoSType$$aJ
000021675 7001_ $$0P:(DE-Juel1)130583$$aCaciuc, V.$$b1$$uFZJ
000021675 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b2$$uFZJ
000021675 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$uFZJ
000021675 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.85.245435$$bAmerican Physical Society (APS)$$d2012-06-20$$n24$$p245435$$tPhysical Review B$$v85$$x1098-0121$$y2012
000021675 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.85.245435$$gVol. 85$$n24$$p245435$$q85$$tPhysical review / B$$v85$$x1098-0121$$y2012
000021675 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.85.245435
000021675 8564_ $$uhttps://juser.fz-juelich.de/record/21675/files/PhysRevB.85.245435.pdf$$yOpenAccess
000021675 8564_ $$uhttps://juser.fz-juelich.de/record/21675/files/PhysRevB.85.245435.gif?subformat=icon$$xicon$$yOpenAccess
000021675 8564_ $$uhttps://juser.fz-juelich.de/record/21675/files/PhysRevB.85.245435.jpg?subformat=icon-180$$xicon-180$$yOpenAccess
000021675 8564_ $$uhttps://juser.fz-juelich.de/record/21675/files/PhysRevB.85.245435.jpg?subformat=icon-700$$xicon-700$$yOpenAccess
000021675 8564_ $$uhttps://juser.fz-juelich.de/record/21675/files/PhysRevB.85.245435.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000021675 909CO $$ooai:juser.fz-juelich.de:21675$$pdnbdelivery$$pVDB$$pdriver$$popen_access$$popenaire
000021675 9141_ $$y2012
000021675 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000021675 915__ $$0LIC:(DE-HGF)APS-112012$$2HGFVOC$$aAmerican Physical Society Transfer of Copyright Agreement
000021675 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000021675 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000021675 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000021675 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000021675 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000021675 915__ $$0StatID:(DE-HGF)0010$$2StatID$$aJCR/ISI refereed
000021675 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000021675 915__ $$0StatID:(DE-HGF)1020$$2StatID$$aDBCoverage$$bCurrent Contents - Social and Behavioral Sciences
000021675 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000021675 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000021675 9131_ $$0G:(DE-Juel1)FUEK412$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$aDE-HGF$$bSchlüsseltechnologien$$kP42$$lGrundlagen für zukünftige Informationstechnologien (FIT)$$vGrundlagen für zukünftige Informationstechnologien$$x0
000021675 9132_ $$0G:(DE-HGF)POF3-529H$$1G:(DE-HGF)POF3-520$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vAddenda$$x0
000021675 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$gPGI$$kPGI-1$$lQuanten-Theorie der Materialien$$x0
000021675 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$gIAS$$kIAS-1$$lQuanten-Theorie der Materialien$$x1$$zIFF-1
000021675 970__ $$aVDB:(DE-Juel1)137712
000021675 980__ $$aVDB
000021675 980__ $$aConvertedRecord
000021675 980__ $$ajournal
000021675 980__ $$aI:(DE-Juel1)PGI-1-20110106
000021675 980__ $$aI:(DE-Juel1)IAS-1-20090406
000021675 980__ $$aUNRESTRICTED
000021675 9801_ $$aFullTexts
000021675 981__ $$aI:(DE-Juel1)IAS-1-20090406
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/0009-2614(74)85031-1
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/35046000
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1081572
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1168255
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/nn1021499
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nnano.2011.66
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1038/nature05037
000021675 999C5 $$1M. Di Ventra$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511755606$$y2008
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.71.S306
000021675 999C5 $$1S. Datta$$2Crossref$$9-- missing cx lookup --$$a10.1017/CBO9780511805776$$y1995
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.278.5336.252
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.84.979
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/nl201777m
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/nl073265l
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0957-4484/20/2/025204
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1783251
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cpc.2010.07.032
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2716664
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1087481
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1064354
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/la801822e
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.76.115433
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.105.066801
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0957-4484/22/14/145701
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1021/ja047367e
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.65.045402
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1039/c0nj00275e
000021675 999C5 $$2Crossref$$oBoronic Acids: Preparation and Applications in Organic Synthesis and Medicine 2005$$tBoronic Acids: Preparation and Applications in Organic Synthesis and Medicine$$y2005
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1107/S0108768193005130
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1107/S056774088000386X
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRev.136.B864
000021675 999C5 $$1K. Hirose$$2Crossref$$9-- missing cx lookup --$$a10.1142/p370$$y2005
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.72.085115
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0927-0256(98)00074-3
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.43.1993
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.23.5048
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.82.5016
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevE.82.056706
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.73.195118
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/23/39/394203
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.76.235422
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.31.6207
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.56.14956
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1143/JJAP.38.3805
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.83.115108
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.84.045426
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.85.075417
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2894544
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.75.115407
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.58.10883
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1016/S0039-6028(01)01476-5
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1063/1.1740588
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/RevModPhys.60.601
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1007/BF01113058
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevB.54.16317
000021675 999C5 $$2Crossref$$9-- missing cx lookup --$$a10.1088/0953-8984/23/1/013001