CC  Vol.3 No.2 , April 2015
The Cluster Fe2Si18 as the New Quantum Bit System
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.

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