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The electronic structure and stability of germanium tubes GeH and GeH

The geometries of non-tetrahedral and ultrastable silicon and germanium nanocrystals X 18 H 12 and X 19 H 12 (X = Si, Ge) have recently been predicted for the development of cluster-based nanomaterials for energy and microengineering purposes. To further explore the possibility of larger Ge clusters...

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Published in:Physical chemistry chemical physics : PCCP 2018-09, Vol.2 (36), p.23467-23479
Main Authors: Duong, Long Van, Matito, Eduard, SolĂ , Miquel, Behzadi, Hadi, Momeni, Mohammad Jafar, Nguyen, Minh Tho
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Summary:The geometries of non-tetrahedral and ultrastable silicon and germanium nanocrystals X 18 H 12 and X 19 H 12 (X = Si, Ge) have recently been predicted for the development of cluster-based nanomaterials for energy and microengineering purposes. To further explore the possibility of larger Ge clusters, we investigated in this work the molecular and electronic structure of the germanium tube Ge 30 H 12 , composed of six parallel, planar hexagons using DFT calculations. Insertion of Ge atoms at the center of three inner hexagons of Ge 30 H 12 leads to a Ge 33 H 12 tube, which is also an energy minimum structure. The electronic structure and molecular orbital shapes of these tubes can be predicted by the wavefunctions of a particle on a hollow cylinder model and a cylinder model. Different aromaticity indices including PDI, I ring , I NG , MCI, and I NB , as well as the electron localization function (ELF) were calculated to evaluate the electron delocalization and the aromaticity of the Ge tubes considered. To explore the possibility of large cylindrical Ge clusters, we investigated the molecular and electronic structure of the germanium tube Ge 30 H 12 , composed of six parallel, planar hexagons using DFT calculations, and Ge 33 H 12 generated from the insertion of Ge atoms at the center of three inner hexagons of Ge 30 H 12 .
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp03737j