Striped gold nanoparticles: New insights from molecular dynamics simulations

• Type: Article in International Scientific Journal
• Date: 2016

Authors

Velachi, V (Author) Other; Bhandary, D (Author) Other; Singh, JK (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Journal of Chemical Physics

Vol. 144

Final page: 244710

ISSN: 0021-9606

Publisher: American Institute of Physics

Indexing

ISI Web of Knowledge - 5 Citations

Scopus - 4 Citations

Other information

Authenticus ID: P-00K-KTM

DOI: 10.1063/1.4954980

Abstract (EN): Recent simulations have improved our knowledge of the molecular-level structure and hydration properties of mixed self-assembled monolayers (SAMs) with equal and unequal alkyl thiols at three different arrangements, namely, random, patchy, and Janus. In our previous work [V. Vasumathi et al., J. Phys. Chem. C 119, 3199-3209 (2015)], we showed that the bending of longer thiols over shorter ones clearly depends on the thiols' arrangements and chemical nature of their terminal groups. In addition, such a thiol bending revealed to have a strong impact on the structural and hydration properties of SAMs coated on gold nanoparticles (AuNPs). In this paper, we extend our previous atomistic simulation study to investigate the bending of longer thiols by increasing the stripe thickness of mixed SAMs of equal and unequal lengths coated on AuNPs. We study also the effect of stripe thickness on the structural morphology and hydration of the coated SAMs. Our results show that the structural and hydration properties of SAMs are affected by the stripe thickness for mixtures of alkyl thiols with unequal chain length but not for equal length. Hence, the stability of the stripe configuration depends on the alkyl's chain length, the length difference between the thiol mixtures, and solvent properties. Published by AIP Publishing.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11