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Origin of the colossal positive and negative thermal expansion in Ag(3)[Co(CN)(6)]: an ab initio density functional theory study

Abstract:

DFT calculations have been used to provide insights into the origin of the colossal positive and negative thermal expansion in Ag3[Co(CN) 6]. The results confirm that the positive expansion within the trigonal basal plane and the negative expansion in the orthogonal direction are coupled due to the existence of a network defined by nearly rigid bonds within the chains of Co-C-N-Ag-N-C-Co linkages. The origin of the colossal values of the coefficients of thermal expansion arise from an extreme...

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Publication status:
Published

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Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume:
20
Issue:
25
Pages:
255226-255226
Publication date:
2008-06-25
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:4342e99c-ee63-4235-a423-49e2f662f034
Source identifiers:
50653
Local pid:
pubs:50653
Language:
English

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