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• W1663360418 abstract "The improvements in the characterization of II-VI compound-based solar cells and the recent experimental characterization of small clusters and nanoparticles make the study of small II-VI clusters very interesting. In this work, the ground states of small ${mathrm{Zn}}_{i}{mathrm{S}}_{i}$ clusters are studied, $i=1--9.$ Ringlike structures have been found to be the global minima in the case of the smaller studied clusters, i.e., $i=1--5,$ and three-dimensional spheroid structures for larger ones, $i=6--9.$ This is due to the stability of obtuse $mathrm{S}mathrm{---}mathrm{Zn}mathrm{---}mathrm{S}$ angles in the first case, and to the stability gained from higher coordination in the second case. The three-dimensional structures may be envisioned as being built from ${mathrm{Zn}}_{2}{mathrm{S}}_{2}$ and ${mathrm{Zn}}_{3}{mathrm{S}}_{3}$ rings, the last ring being the building block of the zinc-sulfide crystal structures, both zinc blende and wurtzite. As cluster size increases, the geometry of the ${mathrm{Zn}}_{3}{mathrm{S}}_{3}$ rings is closer to the one of bulk. Moreover, this structural tendency produces trends to bulklike properties in other properties such as cohesive energy and atomic charges." @default.
• W1663360418 created "2016-06-24" @default.
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• W1663360418 date "2000-04-14" @default.
• W1663360418 modified "2023-10-14" @default.
• W1663360418 title "Small clusters of II-VI materials: <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Zn</mml:mi></mml:mrow><mml:mrow><mml:mi>i</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>S</mml:mi></mml:mrow><mml:mrow><mml:mi>i</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml…" @default.
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• W1663360418 doi "https://doi.org/10.1103/physreva.61.053201" @default.
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