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The Cluster Fe2Si18 as the New Quantum Bit System

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  1. 1 St. Petersburg State University, Saint Petersburg, Russia
Computational Chemistry·Volume 03, Issue 2·Pages 23–28·Published 28 May 2015·DOI10.4236/cc.2015.32004
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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.

Keywordsmulticonfigurational quantum theoryground and excited electronic statesiron-silicon Fe2Si18 clustertwo-state system.
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