Aromatic-like behavior of germanium nanocrystals

Based on density functional theory calculations, aromatic germanium nanocrystals Ge 19 H 12 , which are composed of three parallel, planar hexagons with one additional Ge atom close to the cluster center, have been predicted. By exploring electron deficiency and electron delocalization in the propos...

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Bibliographic Details
Published in:RSC advances 2016-01, Vol.6 (53), p.47434-47442
Main Authors: Behzadi, Hadi, khalilnia, Zahra
Format: Article
Language:English
Subjects:
Clusters
Density functional theory
Germanium
Hexagons
Mathematical analysis
Microengineering
Nanocrystals
Nanoparticles
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Summary:Based on density functional theory calculations, aromatic germanium nanocrystals Ge 19 H 12 , which are composed of three parallel, planar hexagons with one additional Ge atom close to the cluster center, have been predicted. By exploring electron deficiency and electron delocalization in the proposed nanocrystals, the definition of the electron-deficiency aromaticity concept is extended to germanium nanocrystals. The natural bond orbital analysis and nucleus independent chemical shifts have been used to investigate the electron delocalization in the nanocrystals. We show new patterns for the optical spectrum of Ge 19 H 12 which may be attributed to the special electronic structure of the studied nanoparticles. This study reports relevant details for the synthesis and structuring of overcoordinated germanium nanocrystals and deserves further work for the development of germanium-based nanoparticles for energy and microengineering purposes. Optimized structures of (A) Ge 18 H 12 ; (B) Ge 19 H 12 , peripheral germanium atoms (Ge P ), middle-layer germanium atoms (Ge M ) and the central germanium atom (Ge C ).
ISSN:2046-2069
2046-2069
DOI:10.1039/c6ra02635d