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Density functional study of small molybdenum clusters

โœ Scribed by Reinaldo Pis Diez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
178 KB
Volume
76
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate between real minima and saddle points on the potential energy surfaces. Several low-lying excited states are found to be stable after the vibrational analysis. Equilibrium geometries, electronic configurations, binding energies, magnetic moments, and harmonic frequencies of the stable conformers are reported.

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