TY - JOUR
T1 - Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface
T2 - Effects of chemical bonding
AU - Schwingenschlögl, U.
AU - Schuster, C.
N1 - Funding Information:
We thank U. Eckern and P. Schwab for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft within SFB 484.
PY - 2007/2/12
Y1 - 2007/2/12
N2 - We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.
AB - We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.
UR - http://www.scopus.com/inward/record.url?scp=33846435301&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.12.049
DO - 10.1016/j.cplett.2006.12.049
M3 - Article
AN - SCOPUS:33846435301
SN - 0009-2614
VL - 435
SP - 100
EP - 103
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -