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• W2269439772 abstract "Abstract Theoretical modeling of the effect of Cr, Mn and W atoms substituting iron sites on the electronic structure of the most stable isomers of some FexCy clusters as well as of the fragments of Fe3C and M23C6 (M = Cr, Mn, Fe, W) crystal carbides lattice was carried out using the DFT based Dmol3 method. Our calculations predict the most preferable impurity positions, magnetic moments on metal atoms as well as the stability of binary and ternary clusters. We demonstrated that in the cases of systems containing 3d-atoms the interactions between M4s, 4p and C2p orbitals correlate with the variation of stability, whereas for the W–C bonding this correlation was obtained for the interaction between W5d and C2p states." @default.
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• W2269439772 date "2016-04-01" @default.
• W2269439772 modified "2023-09-24" @default.
• W2269439772 title "Electronic structure and stability of metal–carbon nanoparticles with Cr, Mn, Fe and W impurities" @default.
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• W2269439772 doi "https://doi.org/10.1016/j.poly.2016.01.037" @default.
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