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Report No.

Atomic structure and physical properties of fused porphyrin nanoclusters

Avramov, P. V.*; Kuzubov, A. A.*; Sakai, Seiji; Otomo, Manabu*; Entani, Shiro; Matsumoto, Yoshihiro*; Eleseeva, N. S.*; Pomogaev, V. A.*; Naramoto, Hiroshi*

A wide variety of planar and curved fused porphyrin/metalloporphyrin nanoclusters have been studied at the LC-GGA DFT level. It was found that curved and hollow-caged 0D and 1D nanoclusters are metastable and bear unique atomic and electronic structure and mechanical properties. Under different types of mechanical loads the nanoclusters display ultrastrong and superelastic properties. The curvature of the hollow cage nanoclusters leads to the redistribution of the metal d states near the Fermi level. The extremely high spin states allow one to use Fe-porphyrin nanoclusters as molecular supermagnets and logic quantum gates for holonomic quantum computations.



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Category:Chemistry, Multidisciplinary



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