MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Quantum Monte Carlo Study of Electron Correlation in Chromium-Doped Silicon Cluster Cr@Si12
Kenta HongoVijay KumarYoshiyuki KawazoeHiroshi Yasuhara
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2006 Volume 47 Issue 11 Pages 2617-2619

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Abstract

Electron correlation in chromium-doped silicon cluster (Cr@Si12) in its neutral, positively, and negatively charged states with different nuclear configurations is investigated by means of quantum Monte Carlo methods. It is found that the correlation energy per electron is independent of whether the state is charged or not and about −1 eV for each of these three states. The total binding energy of the neutral state per atom is 3.5 eV, which is divided into the Hartree-Fock contribution nearly equal to 1.2 eV and the correlation contribution as large as 2.3 eV. In the Hartree-Fock approximation, the ionization energy is 6.9 eV and the electron affinity is 2.7 eV. Correlation increases the ionization energy by 1.7 eV and the electron affinity by 1.4 eV.

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© 2006 The Japan Institute of Metals and Materials
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