title: The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions.
abstract: Using two tetraphenylbenzene isomers differing only by the anchoring points to the gold electrodes, we investigate the influence of quantum interference on the single molecule charge transport. The distinct anchor points are realized by selective halogen-mediated binding to the electrodes by formation of surface-stabilized isomers after iodine cleavage. Both isomers are essentially chemically identical and only weakly perturbed by the electrodes avoiding largely parasitic effects, which allows us to focus solely on the relation between quantum interference and the intrinsic molecular properties. The conductance of the two isomers differs by over 1 order of magnitude and is attributed to constructive and destructive interference. Our ab initio based transport calculations compare very well with the accompanying scanning tunneling microscope break junction measurements of the conductance. The findings are rationalized using a two level model, which shows that the interorbital coupling plays the decisive role for the interference effects.
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST) , Research Center for Computational Design of Advanced Functional Materials (CD-FMat), Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan.
authors.forename: Marius
authors.initials: M
authors.lastname: Bürkle
authors.affiliation: Center for Bioelectronics and Biosensors, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Limin
authors.initials: L
authors.lastname: Xiang
authors.affiliation: Laboratory of Advanced Materials, Fudan University , Shanghai 200438, P.R. China.
authors.forename: Guangfeng
authors.initials: G
authors.lastname: Li
authors.affiliation: Center for Bioelectronics and Biosensors, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Ali
authors.initials: A
authors.lastname: Rostamian
authors.affiliation: Center for Bioelectronics and Biosensors, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Thomas
authors.initials: T
authors.lastname: Hines
authors.affiliation: Center for Bioelectronics and Biosensors, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Shaoyin
authors.initials: S
authors.lastname: Guo
authors.affiliation: Laboratory of Advanced Materials, Fudan University , Shanghai 200438, P.R. China.
authors.forename: Gang
authors.initials: G
authors.lastname: Zhou
authors.affiliation: Center for Bioelectronics and Biosensors, Biodesign Institute, Arizona State University , Tempe, Arizona 85287, United States.
authors.forename: Nongjian
authors.initials: N
authors.lastname: Tao
authors.affiliation: National Institute of Advanced Industrial Science and Technology (AIST) , Research Center for Computational Design of Advanced Functional Materials (CD-FMat), Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan.
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Asai