| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Possible Structure of the Al36 Cluster: Coexistence of Icosahedral and fcc-Like Structures |
| WANG Gui, GONG Xin-Gao |
| Surface Science Laboratory and MOE Laboratory for Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433 |
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| Cite this article: |
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WANG Gui, GONG Xin-Gao 2009 Chin. Phys. Lett. 26 087103 |
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Abstract We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
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| Keywords:
71.22.+i
71.20.Mq
71.23.An
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Received: 22 April 2009
Published: 30 July 2009
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| PACS: |
71.22.+i
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(Electronic structure of liquid metals and semiconductors and their Alloys)
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71.20.Mq
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(Elemental semiconductors)
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71.23.An
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(Theories and models; localized states)
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