Browsing NTNU Open by Author "Wang, Brendan"
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Properties of Transition Metal Substituted Zinc Sulfide Hexamers and Dodecamers
Poggio, Stefano; Wang, Brendan; Gibson, Ursula; BelBruno, Joseph (Journal article, 2015)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 ...