A Computational Study to Understand the Surface Reactivity of Gold Nanoparticles with Amines and DNA
Name
MEBCS002.pdf
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674.86 KB
Format
Adobe PDF
Checksum (MD5)
cae0d5b28b9ebb54bc7b810d18ae1e3e
Author(s)
Pong, Boon-Kin
Lee, Jim Yang
Trout, Bernhardt L.
Date Issued
January 2006
Series/Report no.
Molecular Engineering of Biological and Chemical Systems (MEBCS)
Abstract
We conducted a computational adsorption study of methylamine on various surface-models of gold nanoparticle which is facetted by multiple {111} and {100} planes. In addition to these flat surfaces, our models include the stepped surfaces (ridges) formed along the intersections of these planes. Binding on the flat surface was fairly weak, but substantially stronger on the ridges by an average of 4.4 kcal/mol. This finding supports the idea that ssDNA’s interaction with gold nanoparticles occurs through the amines on the purine/pyrrimidine rings. Also, this typically undesirable interaction between DNA and gold nanoparticles is expected to increase as the particle size decreases. Our analysis suggests that particle size is an important controlling parameter to reduce this interaction.
Subjects
Adsorption
density functional theory
DNA
gold nanoparticles
methylamine
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