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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Computational and Th...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Computational and Theoretical Chemistry
Article . 2017 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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Influences of metal (Cu, Ag, Au) doping on (AlO) 2 /(AlO) 2 − square-planar units

Authors: Xiaowei Han; Mei Qin; Xueying Zhang; Zheng Sun; Xiaoyan Li;

Influences of metal (Cu, Ag, Au) doping on (AlO) 2 /(AlO) 2 − square-planar units

Abstract

Abstract Due to their unique chemical reactivity, transition-metal-doped aluminum oxides have received increased attention. In this work, the influences of metal (Cu, Ag, Au) doping on small (AlO)2 and (AlO)2− rings have been investigated using density functional theory (DFT) and topological analysis of the electron density. The calculated results show that the effects of doping Cu and Ag are similar to those of Au. Thus, Cu and Ag can be used as the substitutions for Au to stabilize the (AlO)2 unit. The doping Cu, Ag, and Au have different influences on (AlO)2 compared to (AlO)2−. Specifically, doping metals enhances the stability of the (AlO)2 unit, whereas it decreases the stability of (AlO)2−. Overall, the effects of metal doping on the (AlO)2− anion are larger than on the neutral (AlO)2 cluster. Finally, the metal-doping decreases the aromaticity of (AlO)2 and (AlO)2− clusters.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average
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