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


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 Si11 cage.

Keywords. Silicon cluster doped manganese, density functional theory (DFT).


Silicon cluster doped manganese, density functional theory (DFT)

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Yat Li, Fang Qian, Jie Xiang, and Charles M. Lieber. Nanowire electronic and optoelectronic devices, Materialstoday, 9, 18-27 (2006).

Erik C. Garnett, Mark L. Brongersma, Yi Cui, and Michael D. McGehee. Nanowire Solar Cells, Annu. Rev. Mater. Res., 41, 269-295 (2011).

Umasankar Yogeswaran and Shen-Ming Chen. A Review on the Electrochemical Sensors and Biosensors Composed of Nanowires as Sensing Material, Sensors, 8, 290-313 (2008).

E. Segal and Y. Bussi. Semiconducting silicon nanowires and nanowire composites for biosensing and therapy, In Semiconducting Silicon Nanowires for Biomedical Applications, edited by Jeffery L. Coffer, Woodhead Publishing, 2014, 214-228, ISBN 9780857097668.

Frank J. Rueß, Mario El Kazzi, Lukas Czornomaz, Philipp Mensch, MarinusHopstaken, and Andreas Fuhrer.Confinement and integration of magnetic impurities in silicon, Applied Physics Letters, 102, 082101 (2013).

Vu Thi Ngan, EwaldJanssens, PieterjanClaes, Jonathan T. Lyon, André Fielicke, Minh Tho Nguyen, and Peter Lievens. High Magnetic Moments in Manganese-Doped Silicon Clusters, Chem. Eur. J., 18, 15788 (2012).

Pieterjan Claes, Vu Thi Ngan, Marko Haertelt, Jonathan T. Lyon, André Fielicke, Minh Tho Nguyen, Peter Lievens, and Ewald Janssens. The structures of neutral transition metal doped silicon clusters, SinX (n = 6-9; X = V, Mn), The Journal of Chemical Physics, 138, 194301 (2013).

Vu Thi Ngan, Philipp Gruene, Pieterjan Claes, Ewald Janssens, André Fielicke, Minh Tho Nguyen, and Peter Lievens. Disparate Effects of Cu and V on

Structures of Exohedral Transition Metal-Doped Silicon Clusters: A Combined Far-Infrared Spectroscopic and Computational Study, J. Am. Chem. Soc., 132, 15589 (2010).

Ewald Janssens, Sven Neukermans, Hue Minh Thi Nguyen, Minh Tho Nguyen, Peter Lievens. Quenching of the Magnetic Moment of a Transition Metal Dopant in Silver Clusters, Physical Reviews Letters, 94, 113401 (2005).

M. J. Frisch et al. Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009.

P. Hohenberg and W. Kohn. Inhomogeneous Electron Gas, Phys. Rev. B, 136, 864 (1964).

J. P. Perdew. Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, 33, 8822 (1986).

A. D. McLean and G. S. Chandler. Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z = 11-18, J. Chem. Phys., 72, 5639 (1980).

K. Raghavachari, J. S. Binkley, R. Seeger, and J. A. Pople. Self-Consistent Molecular Orbital Methods. 20. Basis set for correlated wave-functions, J. Chem. Phys., 72, 650 (1980).

André Fielicke, Jonathan T. Lyon, Marko Haertelt, Gerard Meijer, Pieterjan Claes, Jorg de Haeck, and Peter Lievens. Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization, J. Chem. Phys., 131, 171105 (2009).

Ewald Janssens, Philipp Gruene, Gerard Meijer, Ludger Wöste, Peter Lievens, and André Fielicke. Argon Physisorption as Structural Probe for Endohedrally Doped Silicon Clusters, Physical Review Letters, 99, 063401 (2007).

P. Claes, E. Janssens, V. T. Ngan, P. Gruene, J. T. Lyon, D. J. Harding, A. Fielicke, M. T. Nguyen, and P. Lievens. Structural Identification of Caged Vanadium Doped Silicon Clusters, Physical Review Letters, 107, 173401 (2011).