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Issue 15, 2013
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Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster

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Abstract

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.

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

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Publication details

The article was received on 26 Sep 2012, accepted on 25 Feb 2013 and first published on 27 Feb 2013


Article type: Communication
DOI: 10.1039/C3CP43390K
Phys. Chem. Chem. Phys., 2013,15, 5493-5498

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

    V. T. Ngan, K. Pierloot and M. T. Nguyen, Phys. Chem. Chem. Phys., 2013, 15, 5493
    DOI: 10.1039/C3CP43390K

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