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Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110751
Abstract: Abstract Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m…
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Keywords:
clusters based;
based dft;
properties clusters;
electronic properties ... See more keywords
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1
Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.12.035
Abstract: Abstract Our study of the properties of nickel-titanium alloys subjected to external exposure provides a new insight into the origin of the magnetization effect emerging in these alloys. It is shown to be associated with…
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Keywords:
hierarchical level;
clusters lower;
lower hierarchical;
properties clusters ... See more keywords
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2
Published in 2023 at "Dalton transactions"
DOI: 10.1039/d3dt00865g
Abstract: The lack of M-Fe-S (M = Mo or W) clusters incorporating a second period (2p) atom in the core has resulted in limited investigations and poor understanding of the physical and chemical properties of the…
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Keywords:
core;
atom core;
cluster;
terminal ligand ... See more keywords