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research article

How are small endohedral silicon clusters stabilized?

Avaltroni, Fabrice  
•
Steinmann, Stephan  
•
Corminboeuf, Clemence  
2012
Physical Chemistry Chemical Physics

Clusters in the (Be, B, C)@Si-n((0,1,2+)) (n = 6-10) series, isoelectronic to Si-n(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most striking feature of these clusters is the absence of electron transfer (for Be) or even the inversion (for B and C) in comparison to classic endohedral metallofullerenes (e.g. from the outer frameworks towards the enclosed atom). The relatively small cavity of the highly symmetric Si-8 cubic cage benefits more strongly from the encapsulation of a boron atom than from the insertion of a too large beryllium atom. Overall, the maximization of multicenter-type bonding, as visualized by the Localized Orbital Locator (LOL), is the key to the stabilization of the small Sin cages. Boron offers the best balance between size, electronegativity and delocalized bonding pattern when compared to beryllium and carbon.

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Type
research article
DOI
10.1039/C2CP42097J
Web of Science ID

WOS:000310005700014

Author(s)
Avaltroni, Fabrice  
Steinmann, Stephan  
Corminboeuf, Clemence  
Date Issued

2012

Publisher

Royal Society of Chemistry

Published in
Physical Chemistry Chemical Physics
Volume

14

Issue

43

Start page

14842

End page

14849

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
August 25, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/85098
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