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Si11Mn0/+ cluster is endohedral or exohedral: a proof by DFT calculation

The pure silicon clusters Si11have cage structure associating with a low spin state. Although the geometrical structure of the most stable isomer of Si11Mn+ cationic cluster is exohedral, the endohedral isomers have their calculated IR spectra fitting well with the experimental IRMPD spectra. The Si11Mn0 neutral cluster is found to be most stable in both exohedral and endohedral forms. | Vietnam Journal of Chemistry, International Edition, 55(5): 616-622, 2017 DOI: 10.15625/2525-2321.2017-00518 Si11Mn0/+ cluster is endohedral or exohedral: a proof by DFT calculation Cao Thi Thanh Huong, Dao Thi Thao Linh, Nguyen Thi Minh Hue*, Ngo Tuan Cuong Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education Received 8 June 2017; Accepted for publication 22 October 2017 Abstract The geometries of Si11, Si11Mn+ and Si11Mn0 clusters have been determined by the method of density functional theory using B3P86/6-311+G(d) level of theory. The pure silicon clusters Si11have cage structure associating with a low spin state.Although the geometrical structure of the most stable isomer of Si11Mn+ cationic cluster is exohedral, the endohedral isomers have their calculated IR spectra fitting well with the experimental IRMPD spectra. The Si11Mn0 neutral cluster is found to be most stable in both exohedral and endohedral forms. The most stable isomers of manganese-doped silicon clusters Si11Mn0/+ possess high spin states and local magnetic moment of the Mn atom is reduced or even completely quenched when it is encapsulated inside the Si 11 cage. Keywords. Silicon cluster doped manganese, density functional theory (DFT). 1. INTRODUCTION Silicon clusters doped with transition metal have been studied extensively in the last decade, owing to their prolific magnetic and optoelectronic properties that could lead to many application potentials [1-4]. Let us look a little more closely into the research work on this kind of cluster that has been done recently. It is shown in the literature that pure silicon clusters possess low spin states and are non magnetic type of materials. Transition metal atoms are magnetic owing to their non-fully filled d obitals. Of the transition metals, manganese has a maximum number of unpaired electrons on its 3d orbitals. Therefore doping manganese atoms into silicon clusters is very likely to create .