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Simulation of inelastic electronic tunneling spectra of adsorbates from first principles
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 134707Article in journal (Refereed) Published
Abstract [en]

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
Keyword [en]
URN: urn:nbn:se:kth:diva-13059DOI: 10.1063/1.3106235ISI: 000265053200055ScopusID: 2-s2.0-64549133389OAI: diva2:320465
QC20100525Available from: 2010-05-25 Created: 2010-05-25 Last updated: 2010-12-23Bibliographically approved
In thesis
1. First principles simulations of electron transport at the molecule-solid interface
Open this publication in new window or tab >>First principles simulations of electron transport at the molecule-solid interface
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis I concentrate on the description of electron transport properties of microscopic objects, including molecular junctions and nano junctions, in particular, inelastic electron tunneling in surface-adsorbate systems are examined with more contemplations. Boosted by the rapid advance in experimental techniques at the microscopic scale, various electric experiments and measurements sprung up in the last decade. Electric devices, such as transistors, switches, wires, etc. are expected to be integrated into circuit and performing like traditional semiconductor integrated circuit (IC). On the other hand, detailed information about transport properties also provides new physical observable quantities to characterize the systems. For molecular electronics, which is in the state of growing up, its further applications demands more thorough understanding of the underlying mechanism, for instance, the effects of molecular configuration and conformation, inter- or intra-molecular interactions, molecular-substrate interactions, and so on. Inelastic electron tunneling spectroscopy (IETS), which reflects vibration features of the system, is also a finger print property, and can thus be employed to afford the responsibility of single molecular identification with the help of other experimental techniques and theoretical simulations.There are two parts of work presented in this thesis, the first one is devoted to the calculation of electron transport properties of molecular or nano junctions: we have designed a negative differential resistance (NDR) device based on graphene nanoribbons (GNRs), where the latter is a star material in scientific committee since its birth;The transport properties of DNA base-pair junctions are also examined by theoretical calculation, relevant experimental results on DNA sequencing have been explained and detailed issues are suggested.The second part focused on the simulation of scanning tunneling microscope mediated IETS (STM-IETS). We have implemented a numerical scheme to calculate the inelastic tunneling intensity based on Tersoff-Hamann approximation and finite difference method, benchmark results agree well with experimental and previous theoretical ones; Two applications of single molecular chemical identification are also presented following benchmarking.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. xii, 70 p.
Trita-BIO-Report, ISSN 1654-2312 ; 2010:8
first principles, electron transport, solid surface, inelastic electron tunneling
National Category
Theoretical Chemistry
urn:nbn:se:kth:diva-12870 (URN)978-91-7415-629-4 (ISBN)
Public defence
2010-06-10, FB54, Roslagstullsbacken 21, Albanova University Center, Stockholm, 10:00 (English)
QC20100630Available from: 2010-05-25 Created: 2010-05-18 Last updated: 2012-03-27Bibliographically approved

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