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- W2089071009 abstract "The interactions between a size‐expanded Guanine analogue x‐Guanine (xG) and gold nanoclusters, Au n ( n = 2, 4, 6, and 8), were studied theoretically using density functional theory. Geometries of neutral complexes were optimized using the B3LYP functional with the 6‐31+G(d,p) basis set for xG and the LANL2DZ basis set for gold clusters. The binding modes, interaction strength, and the charge‐transfer properties of different Au n ‐xG complexes were investigated. Natural population analysis was performed for natural bond order charges. It was found that gold nanoclusters form stable complexes with xG and these binding results in a substantial amount of electronic charge being transferred from xG to the gold clusters. The vertical first ionization potential, electron affinity, Fermi Level, and the HOMO–LUMO gap of xG and its complexes with gold nanoclusters were also analyzed. © 2013 Wiley Periodicals, Inc." @default.
- W2089071009 created "2016-06-24" @default.
- W2089071009 creator A5017155889 @default.
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- W2089071009 creator A5034560689 @default.
- W2089071009 creator A5063139065 @default.
- W2089071009 creator A5084461414 @default.
- W2089071009 date "2013-03-20" @default.
- W2089071009 modified "2023-10-06" @default.
- W2089071009 title "Intermolecular interactions of a size-expanded guanine analogue with gold nanoclusters" @default.
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- W2089071009 doi "https://doi.org/10.1002/qua.24436" @default.