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2014 | 126 | 1 | 234-235
Article title

Fundamental Gaps in Cr_{8}, Cr_{7}Ni and Cr_{7}Cd Molecules

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EN
Abstracts
EN
In this paper we investigate fundamental gaps of three octametallic Cr-based molecular rings Cr_{8}F_{8}(Piv)_{16}, Cr_{7}NiF_{8}(Piv)_{16} and Cr_{7}CdF_{8}(Piv)_{16} using the SIESTA package. We find that for the ground-state antiferromagnetic configurations, the gap of the homometallic ring is significantly higher than those of the heterometallic rings. In addition, the HOMO and LUMO orbitals are plotted and discussed.
Keywords
EN
Year
Volume
126
Issue
1
Pages
234-235
Physical description
Dates
published
2014-07
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv126n1112kz
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