Title

Painful Blisters In An Elderly Woman

Keywords

Density functional theory; Geometry and energetics; Hybrid exchangecorrelation functionals; Molecular orbitals; Small metallic clusters; Unrestricted Kohn-Sham

Abstract

The stable geometries and atomization energies for the clusters Ni n (n=2-5) are predicted with all-electron density functional theory (DFT), using the BMK hybrid functional and a Gaussian basis set. Possible isomers and several spin states of these nickel clusters are considered systematically. The ground spin state and the lowest energy isomers are identified for each cluster size. The results are compared to available experimental and other theoretical data. The molecular orbitals of the largest cluster are plotted for all spin states. The relative stabilities of these states are interpreted in terms of superatom orbitals and no-pair bonding. © Springer-Verlag 2011.

Publication Date

2-1-2012

Publication Title

Clinical Geriatrics

Volume

20

Issue

2

Number of Pages

-

Document Type

Note

Personal Identifier

scopus

Socpus ID

84861592778 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84861592778

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