abstract

• We report a theoretical investigation of free-standing Fe x Co y Ni z ternary clusters with x %2b y %2b 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. © 2011 American Institute of Physics.

authors

• Aguilera Granja Juan Faustino
• Guzmán-Ramírez G.
• Robles J.
• Vega A.

publication date

• 2011-01-01

funding provided via

• Consejo Nacional de Ciencia y Tecnología, CONACYT: 118743, 2005–50650  Grant
• European Regional Development Fund, FEDER  Grant
• Junta de Castilla y León  Grant
• Ministerio de Ciencia e Innovación, MICINN: FIS2008-02490/FIS  Grant
• SAB2009-0079  Grant

published in

• Journal of Chemical Physics  Journal

keywords

• Chemical order; Cluster sizes; Excess energy; Gaussians; Magnetic phase diagrams; Theoretical investigations; Transition-metal clusters; Binding energy; Chemical analysis; Chemical stability; Density functional theory; Magnetic moments; Phase diagrams; Stoichiometry; Transition metals; Phase stability

Digital Object Identifier (DOI)

• 10.1063/1.3533954

start page

end page

volume

• 134

issue

• 5