Journal of Molecular Liquids, ( ISI ), Year (2019-2)

Title : ( A combined MD/QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles )

Authors: Mohammad Khavani Sariani , Mohammad Izadyar , Mohammad Reza Housaindokht ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

Abstract

Selective determination and detection of Pb2+ in the environment is of importance. Pure and unctionalized gold nanoparticles -AuNPs- have an interesting ability for selective sensing of different analytes, especially, heavy metal ions such as Pb2+. Therefore, in this article by employing molecular dynamic -MD- simulations and quantum chemistry -QM- calculations, the aggregation mechanism of pure AuNPs and glutathione functionalized gold nanoparticles -Glu-AuNPs- for selective sensing of heavy metal ions was investigated. On the basis of obtained results, pure AuNPs are not stable in water, while Glu groups on the AuNPs surface protect gold nanoparticles from aggregation, therefore Glu-AuNPs have a considerable stability in comparison with AuNPs. Due to aggregation process in the presence of Pb2+, Glu-AuNPs can be used as a selective and sensitive sensor for detection of this ion. Indeed, Pb2+ eliminates the repulsive interactions of the Glu-AuNPs and induces their aggregation, while other metal ions such as Ba2+, Mg2+, Ca2+, Cd2+, Co2+, Fe2+, Hg2+, Ni2+, and Zn2+ are not able to aggregate Glu-AuNPs. QM calculations reveal that Pb2+ has the maximum electrostatic and donor-acceptor interactions with Glu groups, which efficiently reduces the Glu band gap more than that of other metal ions. A good agreement between the theoretical results and experimental data confirm the interesting ability of theoretical methods, not only for understanding the unknown aspects of the molecular mechanisms, but also for modeling of new sensors based on the functionalized AuNPs.

Keywords

, Sensor, Aggregation, Gold nanoparticle, Molecular modeling, Electrostatic interaction
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1073040,
author = {Khavani Sariani, Mohammad and Izadyar, Mohammad and Housaindokht, Mohammad Reza},
title = {A combined MD/QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles},
journal = {Journal of Molecular Liquids},
year = {2019},
month = {February},
issn = {0167-7322},
keywords = {Sensor; Aggregation; Gold nanoparticle; Molecular modeling; Electrostatic interaction},
}

[Download]

%0 Journal Article
%T A combined MD/QM study on the sensing mechanism of Pb2+ by glutathione functionalized gold nanoparticles
%A Khavani Sariani, Mohammad
%A Izadyar, Mohammad
%A Housaindokht, Mohammad Reza
%J Journal of Molecular Liquids
%@ 0167-7322
%D 2019

[Download]