Change search
ReferencesLink to record
Permanent link

Direct link
Important structural factors controlling the conductance of DNA pairs in molecular junctions
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
Show others and affiliations
2010 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 33, 14240-14242 p.Article in journal (Refereed) Published
Abstract [en]

It has been demonstrated experimentally that DNA base pairs and sequences can be identified by measuring their current changes in metal junctions. We report here a first principles study on electron transport properties of DNA base pairs in gold metal junctions. It is found that the experimentally observed electrode-separation-width-dependent current changes of DNA base pairs are not due to the difference in number of hydrogen bonds involved in different base pairs as proposed in earlier experimental studies but caused by the difference in their stacking structures. It reveals that such an electronic read-out technique is not exact, but practically useful since the statistically favorable misaligned junctions do show distinct dependence on the character of the base pair. 

Place, publisher, year, edition, pages
2010. Vol. 114, no 33, 14240-14242 p.
Keyword [en]
Base pairs, Current change, DNA base pairs, Experimental studies, First-principles study, Metal junctions, Molecular junction, Stacking structures, Structural factor
URN: urn:nbn:se:kth:diva-13854DOI: 10.1021/jp100798gISI: 000280961800039ScopusID: 2-s2.0-77955889117OAI: diva2:327766
QC 20120328. Updated from submitted to published.Available from: 2010-06-30 Created: 2010-06-30 Last updated: 2012-03-28Bibliographically 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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Li, XiaofeiRen, HaoLuo, Yi
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
The Journal of Physical Chemistry C

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 31 hits
ReferencesLink to record
Permanent link

Direct link