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 CC  Vol.3 No.2 , April 2015
The Cluster Fe2Si18 as the New Quantum Bit System
Abstract: Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground state with the total spin S = 4. The charges on the two Fe atoms are quite different as well as the charge distribution on the surrounding Si atoms. Nevertheless the total dipole moment of the cluster is a monotonically decreasing function of the excitation energy and it reaches practically zero value in the first singlet state in which the cluster represents a new version of a quibit system.
Cite this paper: Simon, K. and Tulub, A. (2015) The Cluster Fe2Si18 as the New Quantum Bit System. Computational Chemistry, 3, 23-28. doi: 10.4236/cc.2015.32004.
References

[1]   Robles, R., Khanna, S.N. and Castleman Jr., A.W. (2008) Stability and Magnetic Properties of T2Sin (T = Cr, Mn, 1 ≤ n ≤ 8) Clusters. Physical Review B, 77, Article ID: 235441.
http://dx.doi.org/10.1103/PhysRevB.77.235441

[2]   Robles, R. and Khanna, S.N. (2009) Stable [Math Processing Error] [Math Processing Error] Cluster Motifs. Journal of Chemical Physics, 130, Article ID: 164313. http://dx.doi.org/10.1063/1.3123808

[3]   Simon, K.V. and Tulub, A.V. (2015) Structure and Magnetic Properties of Iron-Silicon Clusters in a Multiconfigurational Calculation. Journal of the Structural Chemistry, 56, 1-9.
http://dx.doi.org/10.1134/S0022476615010011

[4]   Maze, J.R., Stanwix, P.L., Hodges, J.S., Hong, S., Taylor, J.M., Cappellaro, P., Jiang, L., Gurudev Dutt, M.V., Togan, E., Zibrov, A.S., Yacoby, A., Walsworth, R.L. and Lukin, M.D. (2008) Nanoscale Magnetic Sensing with an Individual Electronic Spin in Diamond. Nature, 455, 644-647.
http://dx.doi.org/10.1038/nature07279

[5]   Balasubramanian, G., Chan, I.Y., Kolesov, R., Al-Hmoud, M., Tisler, J., Shin, C., Kim, C., Wojcik, A., Hemmer, P.R., Krueger, A., Hanke, T., Leitenstorfer, A., Bratschitsch, R., Jelezko, F. and Wrachtrup, J. (2008) Nanoscale Imaging Magnetometry with Diamond Spins under Ambient Conditions. Nature, 455, 648-651. http://dx.doi.org/10.1038/nature07278

[6]   Koehl, W.F., Buckley, B.B., Heremans, F.J., Calusine, G. and Awschalom, D.D. (2011) Room Temperature Coherent Control of Defect Spin Qubits in Silicon Carbide. Nature, 479, 84-87.
http://dx.doi.org/10.1038/nature10562

[7]   Minkin, V.I. and Starikova, A.A. (2015) Molecular Design of the Valence Tautomeric Mixed-Ligand Adducts of CoII Diketonates with Redox-Active Ligands. Mendeleev Communications, 25, 83-92.
http://dx.doi.org/10.1016/j.mencom.2015.03.002

[8]   Minkin, V.I., Starikova, A.A. and Starikov, A.G. (2015) Valence Tautomeric Dinuclear Adducts of Co(II) Diketonates with Redox-Active Diquinones for the Design of Spin Qubits: Computational Modeling. Dalton Transactions, 44, 1982-1991. http://dx.doi.org/10.1039/C4DT03053B

[9]   Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M. and Montgomery, J.A. (1993) General Atomic and Molecular Electronic Structure System. Journal of Computational Chemistry, 14, 1347-1363.
http://dx.doi.org/10.1002/jcc.540141112

[10]   Huber, K.P. and Herzberg, G. (1979) Molecular Spectra and Molecular Structure: IV Constants of Diatomic Molecules. Van Nostrand Reinhold Company, New York. http://dx.doi.org/10.1007/978-1-4757-0961-2

[11]   Nakano, H. (1993) Quasidegenerate Perturbation Theory with Multiconfigurational Self-Consistent-Field Reference Functions. Journal of Chemical Physics, 99, 7983-7992. http://dx.doi.org/10.1063/1.465674

[12]   Piecuch, P. and Wloch, M. (2005) Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian. Journal of Chemical Physics, 123, Article ID: 224105.
http://dx.doi.org/10.1063/1.2137318

[13]   Wloch, M., Gour, J.R. and Piecuch, P. (2007) Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study. The Journal of Physical Chemistry A, 111, 11359-11382.
http://dx.doi.org/10.1021/jp072535l

[14]   Bode, B.M. and Gordon, M.S. (1998) Macmolplt: A Graphical User Interface for GAMESS. Journal of Molecular Graphics and Modelling, 16, 133-138. http://dx.doi.org/10.1016/S1093-3263(99)00002-9

[15]   Yan, Z., Xie, A., Yan, S., Wu, J., Hu, D. and Yang, X. (2006) Spin Polarization Effect for Molecule Fe2. Chinese Journal of Chemical Physics, 19, 149-151. http://dx.doi.org/10.1360/cjcp2006.19(2).149.3

 
 
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