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 language | English (US) |
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Article number | 053102 |
Journal | APL Materials |
Volume | 5 |
Issue number | 5 |
DOIs | |
State | Published - May 1 2017 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2017 Author(s).