Interstrand Charge Transport within Metallo-DNA: the Effect Due to Hg(II)- and Ag(I)-Mediated Base Pairs

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00524100" target="_blank" >RIV/61388963:_____/20:00524100 - isvavai.cz</a>

Alternative codes found

RIV/61388971:_____/20:00524100 RIV/00216208:11320/20:10414564

Result on the web

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.9b12020" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.9b12020</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b12020" target="_blank" >10.1021/acs.jpcc.9b12020</a>

Result language

angličtina

Original language name

Interstrand Charge Transport within Metallo-DNA: the Effect Due to Hg(II)- and Ag(I)-Mediated Base Pairs

Original language description

Metallo-DNA is considered promising in regard to functional molecular electronic elements. From this perspective, the longitudinal charge transport within metallo-DNA is usually studied. By contrast, this work was aimed at the transversal conductance of metallo-DNA, particularly at the effect of Hg and Ag metals on the conductance of base pairs. The charge transport through metal-mediated base pairs involving Hg(II) and Ag(I) metals, deoxythymidine (T) and 4-deoxythiothymidine (Ts), was studied by means of density functional theory (DFT) calculations employing the non-equilibrium Green's function (NEGF) method and electronic coupling calculations. The calculations showed that the conductance along the base-to-base charge transport pathway was significantly enhanced mainly due to the Hg(II)-mediated linkage. This work further showed that not only the metals within the metallo-base pair but also the substitution of the O4 atom in deoxythymidine by sulfur (the Ts nucleoside) enhanced molecular conductance as in the case of Ts-Ag(I)(2)-Ts. The bias charge transport for T-Ag(I)(2)-T was less effective than the transport for a TT mismatched base pair. The Ag orbitals participated in the highest occupied molecular orbital (HOMO) of T-Ag(I)(2)-T and Ts-Ag(I)(2)-Ts in contrast to negligible participation of Hg orbitals in the HOMO of T-Hg(II)-T. Therefore, a Coulomb blockade effect can be assumed particularly for Ag-mediated base pairs as was apparent from the plateau obtained for the calculated I/V dependencies. The Ag-mediated base pairs can, thus, be potentially utilized as molecular transistors. In addition, the metallo-base pairs anchored to gold electrodes mediated by sulfur preferred hole transport against the electron transport mechanism. This work highlighted the importance of electronic compatibility between the organic DNA scaffold and a particular metal that is essential for effective charge transport through metallo-base pairs (M-base pairs).

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA18-14990S" target="_blank" >GA18-14990S: Metal-mediated base pairs; the modification of DNA for future nano-electronics</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Volume of the periodical

124

Issue of the periodical within the volume

13

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

7477-7486

UT code for WoS article

000526328500052

EID of the result in the Scopus database

2-s2.0-85083742873