By means of large scale first-principles calculations in the framework of density functional theory, structure and magnetism of 561 atom nanoparticles are compared in order to obtain a systematic picture of the evolution with respect to a change in the constitutional elements. The investigation comprises ordered and disordered, cuboctahedral, icosahedral and decahedral morphologies of composition A_(265) B_(296), where A is one of Mn, Fe and Co and B is Pt and, additionally, with A velence Fe and B velence Ni, Pd, Pt, Ir and Au. Fe-Ir and Fe-Pd and Co-Pt exhibit in comparison with Fe-Pt an increased tendency to form multiply-twinned structures and prefer segregation of the heavier element to the surface. The latter trend also applies to Fe-Au, where, on the other hand, icosahedral and crystalline motifs are very close in energy. Only in Mn-Pt the formation of multiply-twinned structures is effectively suppressed. The combinations with reduced valence electron concentration, Mn-Pt and Fe-Ir, exhibit a strong preference for antiferromagnetic spin order. The structural and magnetic trends are tentatively related to the change in features in the element and site-resolved electronic density of states.
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