Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/103447
Title: Guanine binding to gold nanoparticles through nonbonding interactions
Authors: Zhang, Xi
Sun, Changqing
Hirao, Hajime
Keywords: DRNTU::Engineering::Materials::Nanostructured materials
Issue Date: 2013
Source: Zhang, X., Sun, C. Q., & Hirao, H. (2013). Guanine binding to gold nanoparticles through nonbonding interactions. Physical chemistry chemical physics, 15(44), 19284-19292.
Series/Report no.: Physical chemistry chemical physics
Abstract: Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on AuN (N = 13, 55, or 147) nanoparticles in high-symmetry cuboctahedral structures to understand the mechanism of their binding with guanine at the under-coordinated sites. Our study verified that: (i) negative charges transfer from the inner area to the surface of a nanoparticle as a result of the surface quantum trapping effect; and (ii) the valence states shift up toward the Fermi level, and thereby participate more actively in the binding to guanine. These effects are more prominent in a smaller nanoparticle, which has a larger surface-to-volume ratio. Additional fragment orbital analysis revealed that: (i) electron donation from the lone-pair orbital of N to the unoccupied orbital of the Au cluster occurs in all complexes; (ii) π back-donation occurs from the polarized Au dyz orbital to the N py-π* orbital when there is no AuH–N hydrogen bond, and, (iii) depending on the configuration, AuH–N hydrogen bonding can also exist, to which the Au occupied orbital and the H–N unoccupied orbital contribute.
URI: https://hdl.handle.net/10356/103447
http://hdl.handle.net/10220/24520
DOI: 10.1039/C3CP52149D
Rights: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles
SPMS Journal Articles

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