Simulation of inelastic electronic tunneling spectra of adsorbates from first principles
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 134707Article in journal (Refereed) Published
We present first-principles simulations for inelastic electron tunneling spectra of molecules adsorbed on metal surface as measured in scanning tunneling microscopy experiments. Both elastic and inelastic tunneling processes are modeled in terms of Tersoff-Hamann approximation with a full vibration analysis at density functional theory levels. The calculated spectra of carbon oxide and acetylene molecules adsorbed on Cu(100) surface have well reproduced their experimental counterparts. The inelastic electron tunneling images of the observable vibration modes have been provided. The performance of gradient-corrected density functional is compared with that of local density functional.
Place, publisher, year, edition, pages
2009. Vol. 130, no 134707
MOLECULE VIBRATIONAL SPECTROSCOPY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MICROSCOPE; CU(100); CO; EXCITATION
IdentifiersURN: urn:nbn:se:kth:diva-13059DOI: 10.1063/1.3106235ISI: 000265053200055ScopusID: 2-s2.0-64549133389OAI: oai:DiVA.org:kth-13059DiVA: diva2:320465