Study on the Structure and Vibrational Spectra of Functionalized Au Nanoparticles: Theoretical and Experimental Results

Abstract:

Structural and spectral characteristics of functionalized Au nanoparticles have been studied by electron microscopy, vibrational spectroscopy and quantum chemical methods. Gold nanoparticles were synthesized through a microwave induced reaction, starting with a two phase system using 1-dodecanethiol as passivating agent. The nanoparticles were structurally characterized using aberration-corrected scanning transmission electron microscopy (Cs-STEM) equipped with a high-angle annular dark field (HAADF) detector. The main structures of the nanoparticles were fcc-like and icosahedrons. Density functional theory (DFT) calculations, optimized geometries and vibrational spectra, have been carried out using 6-31G* basis sets and B3LYP functional. The experimental and theoretical infrared spectra of the functionalized Au nanoparticles show the main absorption peaks from 1-dodecanethiol, C-H stretch from CH₂ at 2917, 2848 and from CH₃ at 2954 and 2872 cm^-1, C-H from-CH₂ deformation at 1467 and from CH₃ at 1376 cm^-1. Infrared spectra of octanethiol and gold nanoparticles functionalized with octanethiol were also obtained. These nanostructures can be used in applications such as diagnostics, biosensing, therapeutics, and drug delivery.

• Periodical: Materials Science Forum (Volume 755)
• Pages: 83-89
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.755.83
• Online since: April 2013
• Authors: G. Rodríguez-Ortiz, O. Téllez-Vázquez, C. Gutiérrez-Wing, Rodrigo Alonso Esparza Muñoz, R. Pérez
• Keywords: DFT, Functional, Gold Nanoparticles (GNP), Spectroscopy

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