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Local properties of PT/FE nanoclusters from EHT calculations

✍ Scribed by A. Fortunelli; A.M. Velasco


Book ID
114144027
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
165 KB
Volume
528
Category
Article
ISSN
0166-1280

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Pt chemical shifts were calculated from two-component relativistic density functional theory (DFT). The shielding tensors were analyzed by using a recently developed method to decompose the spin-orbit DFT results into contributions from spin-free localized orbitals (here: natural localized molecular