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The structural landscape in 14-vertex clusters of silicon, M@Si14: when two bonding paradigms collide

Abstract:

The structural chemistry of the title clusters has been the source of controversy in the computational literature because the identity of the most stable structure appears to be pathologically dependent on the chosen theoretical model. The candidate structures include a D3h-symmetric 'fullerene-like' isomer with 3-connected vertices (A), an 'arachno' architecture (B) and an octahedral isomer with high vertex connectivities typical of 'closo' electron-deficient clusters (C). The key to underst...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/c7dt02257c

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Oxford college:
New College
Role:
Author
More from this funder
Name:
Engineering and Physical Sciences Research Council
Grant:
EP/K021435/1
Publisher:
Royal Society of Chemistry
Journal:
Dalton Transactions More from this journal
Volume:
46
Issue:
35
Pages:
11636-11644
Publication date:
2017-08-07
Acceptance date:
2017-08-07
DOI:
EISSN:
1477-9234
ISSN:
1477-9226
Pmid:
28832066
Language:
English
Pubs id:
pubs:724231
UUID:
uuid:6b4d3ce6-5732-4724-a51f-f0ccc774cf13
Local pid:
pubs:724231
Source identifiers:
724231
Deposit date:
2017-08-25

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