(ZnTe)12 clusters 1 Introducti - Global Science Press
(ZnTe)12 clusters 1 Introducti - Global Science Press
(ZnTe)12 clusters 1 Introducti - Global Science Press
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H. X. Chen/J. At. Mol. Sci. 2 (2011) 262-272 267<br />
make local magnetic moment of isomer A5 larger than that of isomer A3 although they have ½the same neighboring Te atoms. We should point out that isomer A2 seems more particular, ½since Cr atom locates in the center of (<strong>ZnTe</strong>) <strong>12</strong> cage with <strong>12</strong> neighboring Te atoms, and it has ½larger Cr-Te distance than the other four isomers.<br />
We further explore the effect of Cr doping on the partial density of states (PDOS) for the ½most stable configuration A1 and metastable isomers A2 and A5. The PDOSs of substitutional ½isomer A1, endohedral isomer A2, and exohedral isomer A5 are shown in Figs. 2(a), (b), ½¼and ½½is<br />
(c), respectively. Gaussian broadening has been used while plotting the PDOS curves. It<br />
found that for all the isomers, additional peaks contributed by Cr-3d states appear in the ½¾HOMO-LUMO gap of the host cluster. It is clear to see the hybridization between the Cr-3d ½¿and the nearest neighboring Te-5p for A1 and A5. While for A2, the Cr-3d state is more ½localized, which may account for the reason why the local magnetic moment of Cr atom is ½5.58 near to the magnetic moment of an isolated Cr atom (6µ B ).<br />
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Bidoped (<strong>ZnTe</strong>) <strong>12</strong> <strong>clusters</strong><br />
½¼<br />
½3.3 ½In this section, we focus on the bidoped (<strong>ZnTe</strong>) <strong>12</strong> <strong>clusters</strong> due to its magnetic coupling be- ½tween the two Cr atoms. Bidoped isomers, including substitutional, exohedral, and endohe- ½dral doped <strong>clusters</strong>, are constructed from the monodoped (<strong>ZnTe</strong>) <strong>12</strong> <strong>clusters</strong>, which will be