ISSN:
1434-6079
Keywords:
36.40. +d
;
31.20.Sy
;
61.50.Cj
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract We present systematic Density Functional Theory-Local Density Approximation computations for neutral Magnesium clusters Mg n withn≤13. For the smaller sizes the ground state structure is optimized starting from selected symmetries and allowing for relaxation, Jahn-Teller distorsion and spin polarization. For the larger sizes we perform a simulated annealing based on the ab-initio Molecular Dynamics. By the same method, we study the thermal and dynamical properties of Mg10 and Mg16. The general picture emerging from these computations shows that already atn ≈10 these clusters have acquired many characteristic features of metallic Magnesium.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01448284
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