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Density functional study of the stability and magnetic behaviour of Au n TM + clusters (TM = Au, Sc, Ti, V, Cr, Mn, Fe; 1 ≤ n ≤ 9)
Author(s) -
Torres M. B.,
Fernández E. M.,
Balbás L. C.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200460007
Subject(s) - cluster (spacecraft) , magnetic moment , impurity , atom (system on chip) , magic number (chemistry) , atomic physics , density functional theory , chemistry , crystallography , electronic structure , condensed matter physics , materials science , physics , computational chemistry , organic chemistry , computer science , embedded system , programming language
We study the element‐ and size‐dependent electron stability of Au n TM + clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Au; 1 ≤ n ≤ 9) by means of first‐principles density functional calculations. The interplay between the cluster atomic arrangements and their electronic and magnetic structure is investigated for the few lower energy isomeric‐states in dependence of the TM‐atom and its environment in the cluster. We explain the experimental magic‐numbers, observed recently, as well as the trend of the impurity local magnetic moment in dependence with the size of the cluster and the position of the impurity in the host. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)