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Comparison of extended-defect contrasts calculated in the XBIC and EBIC methods

✍ Scribed by E. B. Yakimov


Book ID
110203294
Publisher
Pleiades Publishing
Year
2010
Tongue
English
Weight
136 KB
Volume
4
Category
Article
ISSN
1027-4510

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Extended Hiickel and ab initio calculations based on the density functional theory were carried out onto the model complexes [(benzene)Nil(OH)3] 2 and [(benzene)Ni~(OH)(OH2)~] in order to investigate the bonding mode of benzene to silicasupported Ni 1 ions. In these model complexes, the contribution