Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster

文献情報

出版日 2013-02-27

DOI 10.1039/C3CP43390K

インパクトファクター 3.676

著者

Kristine Pierloot, Minh Tho Nguyen

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要旨

The electronic structure of Mn@Si14+ is determined using DFT and CASPT2/CASSCF(14,15) computations with large basis sets. The endohedrally Mn-doped Si cationic cluster has a D3h fullerene-like structure featuring a closed-shell singlet ground state with a singlet–triplet gap of ∼1 eV. A strong stabilizing interaction occurs between the 3d(Mn) and the 2D-shell(Si14) orbitals, and a large amount of charge is transferred from the Si14 cage to the Mn dopant. The 3d(Mn) orbitals are filled by encapsulation, and the magnetic moment of Mn is completely quenched. Full occupation of [2S, 2P, 2D] shell orbitals by 18 delocalized electrons confers the doped Mn@Si14+ cluster a spherically aromatic character.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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