INVESTIGADORES
LEIVA Ezequiel Pedro M.
artículos
Título:
Anchoring sites to the STM tip can explain multiple peaks in single molecule conductance histograms
Autor/es:
S. A. PAZ; M. E. ZOLOFF MICHOFF; CHRISTIAN NEGRE; J.A. OLMOS ASAR; M. M. MARISCAL; CRISTIAN SANCHEZ; E.P.M. LEIVA
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Lugar: CAMBRIDGE; Año: 2013 vol. 15 p. 1526 - 1531
ISSN:
1463-9076
Resumen:
Accelerated molecular dynamics and quantum conductance calculations are employed to shed lightonto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contactgeometries with varying degrees of roughness are examined. Strikingly, the two extreme situationsconsidered in this work, tip–tip and tip–perfect surface junctions, give almost indistinguishableconductances. This result contrasts the usual notion that different S–Au bonding geometries combinedwith molecular torsions provide the explanation for the experimentally observed sets (low, medium,high) of conductance peaks. In this work, we provide an alternative explanation for the occurrence ofthese sets in terms of the specific anchoring sites of the molecule to the tip, which in turn determinesthe interaction of a portion of the carbon chain with the tip.