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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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Article information


Submitted
26 Sep 2012
Accepted
25 Feb 2013
First published
27 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5493-5498
Article type
Communication

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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