Structures and Electronic Properties of Ni–Al Alloy Clusters from First-Principles Calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cluster Science"
DOI: 10.1007/s10876-017-1229-6
Abstract: Using the density functional theory calculations with the PBE exchange–correlation energy functional, we have studied the low-energy structures and electronic properties of Ni–Al alloy clusters for adsorbing or doping an aluminum atom to Nin (n = 13,… read more here.
Keywords: properties alloy; clusters first; structures electronic; electronic properties ... See more keywords
The structural and electronic properties of Pt-Cu alloy clusters: Embedding atom method combined with density functional theory study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.01.150
Abstract: Abstract Using an embedding atom method, the low-lying candidate structures of a large Pt-Cu alloy cluster Pt86Cu22 were obtained through screening 105 isomers. The results indicate that the Pt@PtCu core-shell structures with Pt skin and… read more here.
Keywords: density functional; functional theory; atom method; embedding atom ... See more keywords
Synthesis, Structural Characterization, and DFT Investigations of [MxM′5–xFe4(CO)16]3– (M, M′ = Cu, Ag, Au; M ≠ M′) 2-D Molecular Alloy Clusters
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DOI: 10.1021/acs.inorgchem.0c02443
Abstract: Miscellaneous 2-D molecular alloy clusters of the type [MxM′5–xFe4(CO)16]3– (M, M′ = Cu, Ag, Au; M ≠ M′) have been prepared through the reactions of [Cu3Fe3(CO)12]3–, [Ag4Fe4(CO)16]4– or [M5Fe4(CO)16]3– (M = Cu, Ag) with M′(I)… read more here.
Keywords: mxm xfe4; dft; synthesis structural; molecular alloy ... See more keywords