Research Update: Density functional theory investigation of the interactions of silver nanoclusters with guanine

Brandon B. Dale, Ravithree D. Senanayake, Christine M. Aikens

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Bare and guanine-complexed silver clusters Agnz (n = 2-6; z = 0-2) are examined using density functional theory to elucidate the geometries and binding motifs that are present experimentally. Whereas the neutral systems remain planar in this size range, a 2D-3D transition occurs at Ag5+ for the cationic system and at Ag42+ for the dicationic system. Neutral silver clusters can bind with nitrogen 3 or with the pi system of the base. However, positively charged clusters interact with nitrogen 7 and the neighboring carbonyl group. Thus, the cationic silver-DNA clusters present experimentally may preferentially interact at these sites.

Original languageEnglish (US)
Article number053102
JournalAPL Materials
Volume5
Issue number5
DOIs
StatePublished - May 1 2017
Externally publishedYes

Bibliographical note

Funding Information:
This material is based on work supported by the National Science Foundation under Grant No. CHE-1507909.

Publisher Copyright:
© 2017 Author(s).

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

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