Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4817189
Keywords
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Funding
- National Natural Science Foundation of China [21103137, 21272184]
- China Postdoctoral Science Foundation [20110491677]
- Chinese National Science Foundation for Talent Training [J1210057]
- Chinese National Innovation Experiment Program for University Students [201210697011]
- Northwest University [PR09050, BS10013]
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The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties. (C) 2013 AIP Publishing LLC.
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