Author/Authors :
Chauhan، نويسنده , , Vikas and Medel، نويسنده , , Victor M. and Ulises Reveles، نويسنده , , J. and Khanna، نويسنده , , Shiv N. and Sen، نويسنده , , Prasenjit، نويسنده ,
Abstract :
Clusters of metallic elements with valence electron counts 2, 8, 18, 20, … are known to be stable with filled electronic shells and large gaps between shells. Through first principles theoretical studies of TMCa8 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, …) clusters we identify a stable magnetic FeCa8 cluster of 24 valence electrons distributed into a closed 1S2 1P6 1D10 2S2 shell sequence and with four electrons occupying the majority 2Dxy, 2 D x 2 - y 2 , 2Dxz and 2Dyz levels while the unfilled 2 D z 2 level is separated by a large energy gap of 0.61 eV arising from atomic deformation and exchange splitting.
