dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | RUNGGER, IVAN | en |
dc.date.accessioned | 2014-02-03T13:45:46Z | |
dc.date.available | 2014-02-03T13:45:46Z | |
dc.date.issued | 2009 | en |
dc.date.submitted | 2009 | en |
dc.identifier.citation | C. Toher, I. Rungger, and S. Sanvito, Simulating STM transport in alkanes from first principles, Physical Review B, 79, 2009, 205427 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/67977 | |
dc.description | PUBLISHED | en |
dc.description.abstract | Simulations of scanning tunneling microscopy
STM
measurements for molecules on surfaces are tradi-
tionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes
that the STM tip is far from the sample so that the two do not interact with each other. However, when the tip
gets close to the molecule to perform measurements, its electrostatic interplay with the substrate may generate
nontrivial potential distribution, charge transfer, and forces, all of which may alter the electronic and physical
structure of the molecule. These effects are investigated with the
ab initio
quantum transport code
SMEAGOL
,
combining the nonequilibrium Green?s-function formalism with density functional theory. In particular, we
investigate alkanethiol molecules terminated with either CH
3
or CF
3
end-groups on gold surfaces for which
recent experimental data are available. We discuss the effects connected to the interaction between the STM tip
and the molecule, as well as the asymmetric charge transfer between the molecule and the electrodes | en |
dc.description.sponsorship | We thank G. Scoles for having driven our attention to the
experiments discussed in this paper. This work was funded
by Science Foundation of Ireland
Grant No. 07/IN.1/I945
.
Computational resources have been provided by the HEA
IITAC project managed by the Trinity Center for High Per-
formance Computing and by ICHEC | en |
dc.format.extent | 205427 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B | en |
dc.relation.ispartofseries | 79 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.title | Simulating STM transport in alkanes from first principles | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 64313 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.79.205427 | en |
dc.rights.ecaccessrights | OpenAccess | |
dc.contributor.sponsorGrantNumber | 07/IN.1/I945 | en |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.rssuri | http://prb.aps.org/abstract/PRB/v79/i20/e205427 | en |