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Electronic properties of C28 and Hf@C28 clusters

โœ Scribed by Zhi-quian Li; Bing-lin Gu; Ru-shan Han

Book ID
103035808
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
366 KB
Volume
207
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The structure and electronic properties of C2s and Hf@Cts clusters are studied using the DV-SCM method in the local density approximation. The Cxs cluster has an open electronic structure with four unpaired electrons. A tetravalent Hf atom could stabilize the cluster with an exceptional LUMO-HOMO gap of 2.3 eV and binding energy of 6.7 eV/atom, when it is put at the center of the Cxs fullerene. Different calculation procedures were used to assess the accuracy of the calculation.

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