Properties of transition metal substituted zinc sulfide hexamers and dodecamers
文献信息
Stefano Poggio, Brendan Wang, Ursula J. Gibson, Joseph J. BelBruno
Density functional theory was used to study the structural and electronic properties of endohedrally- and substitutionally-doped Zn6S6 and Zn12S12 clusters with first-row transition metal atoms. Generally, the lowest energy electronic state of the cluster is that with the maximum multiplicity (Ti and Cr are exceptions). Substitutionally-doped clusters have greater binding energies (per atom) for both cluster sizes, providing an indication that similar doping will be preferred in the bulk material as well. The results are relevant to thin films of doped ZnS in which cluster formation is likely.
期刊推荐

Bioorganic & Medicinal Chemistry Letters

Critical Reviews in Solid State and Materials Sciences

Journal of the Indian Institute of Science

Herald of the Russian Academy of Sciences

Medicinal Chemistry Research

Main Group Chemistry

Topics in Catalysis

Electroanalysis

Polycyclic Aromatic Compounds

Journal of Chemical Sciences
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Physical Chemistry Chemical Physics

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