Document Detail


Stability, structural, and magnetic phase diagrams of ternary ferromagnetic 3d-transition-metal clusters with five and six atoms.
MedLine Citation:
PMID:  21303086     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
We report a theoretical investigation of free-standing Fe(x)Co(y)Ni(z) ternary clusters with x + y + z = 5 and 6. Our study is performed within density functional theory as implemented in the GAUSSIAN 03 set of programs and with the BPW91/SDD level of theory. We analyze the geometries, chemical order, local and total magnetic moments, binding energies, excess energies, and second difference in the energy in the whole range of composition, from which structural, magnetic, and stability phase diagrams are predicted for these cluster sizes. We determine the optimal stoichiometries for these clusters as regards the maximum total magnetic moment and stability.
Authors:
G Guzmán-Ramírez; J Robles; A Vega; F Aguilera-Granja
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Publication Detail:
Type:  JOURNAL ARTICLE    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  134     ISSN:  1089-7690     ISO Abbreviation:  -     Publication Date:  2011 Feb 
Date Detail:
Created Date:  2011-2-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  054101     Citation Subset:  -    
Affiliation:
Laboratorio de Química Teórica, Departamento de Química, Universidad de Guanajuato, GTO. 36050, MexicoDepartamento de Física Teórica, Atómica, y Óptica, Universidad de Valladolid, E-47011 Valladolid, SpainInstituto de Física "Manuel Sandoval Vallarta," Universidad Autónoma de San Luis Potosí, S.L.P. 78000, Mexico.
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