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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 |
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Main Authors: | , , , , , |
Format: | Article |
Language: | |
Online Access: | Get full text |
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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
. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c8cp03737j |