Ab-initio molecular dynamics studies of magnesium-doped sodium clusters

Structural, electronic, and vibrational properties of NanMg clusters (n = 6-9, 18) have been detd. using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. The validity of spherical jellium models and the effects of temp. are discussed. [on SciFinder (R)]


Published in:
International Journal of Modern Physics B, 6, 23-24, 3675-9
Year:
1992
Laboratories:




 Record created 2006-02-27, last modified 2018-03-17


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