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On the role of different types of electron in double ring tubular clusters

By Van Long Duong and Minh Nguyen


© 2017 Elsevier B.V. Partial electron localization functions ELF(σ_loca), ELF(π) and ELF(σ_delo) of boron Bn and silicon MSi12 double ring (DR) clusters were analyzed. In a DR, separated basins are localized within peripheral bonds (σ), delocalized outside inner bonds (π), or delocalized above and below peripheral bonds (σ). MO spectrum of skeleton D6h Si12 DR follows delightfully the hollow cylinder model. A mixture of different sets of MOs makes the D6h Si12 structure highly unstable. Upon interacting with 3d orbitals of Cr dopant, such a mixed behavior of MO sets is removed and the Cr@Si12 DR becomes a global minimum structure.status: publishe

Publisher: 'Elsevier BV'
Year: 2017
DOI identifier: 10.1016/j.cplett.2017.07.079
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Provided by: Lirias
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