Stability of the Fe12O12 cluster View Full Text


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Article Info

DATE

2018-07

AUTHORS

Xiaohu Yu, Xuemei Zhang, Xun-Wang Yan

ABSTRACT

Superexchange effects play an important role in the determination of crystal structures; however, there has been much less reported on how they determine the stability of clusters. Using evolutionary search strategies and DFT+U (density functional theory with the Hubbard U correction) calculations, we investigate the global minimum-energy structures of Fe12On clusters. Among predicted Fe12On clusters, a cage-shaped Fe12O12 cluster with unexpected stability was observed. In addition, the bare Fe12O12 cluster is shown to possess an extremely large energy gap (2.00 eV), which is greater than that of C60, Au20 and Al13−clusters. Using a Heisenberg model, we traced the origin of the unexpected stability of the bare Fe12O12 cluster to magnetic competition between the nearest-neighbor exchange constant J1 and the next-nearest neighbor exchange constant J2 that was induced by the superexchange interactions. The bare Fe12O12 cluster is thus a unique molecule that is stable and chemically inert. More... »

PAGES

3574-3581

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s12274-017-1923-6

DOI

http://dx.doi.org/10.1007/s12274-017-1923-6

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1099702591


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Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s12274-017-1923-6'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s12274-017-1923-6'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s12274-017-1923-6'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s12274-017-1923-6'


 

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