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| Title: | ELECTRONIC STRUCTURE AND STABILITY OF THE As@Ni12@As20 AND As CAGES | |
| DOI No: | 10.1142/9789812701879_0004 | |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 25-37) | |
| Author(s): | TUNNA BARUAH
Department of Physics, Georgetown University, Washington DC, 20057, USA RAJENDRA R. ZOPE School of Computational Sciences, George Mason University, Fairfax, VA 22030, USA MARK R. PEDERSON Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375-534, USA |
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| Abstract: | The recent synthesis of the [As@Ni12@As20]-3 clusters with near perfect icosahedral symmetry [Science, 300, 778 (2003)], points to the possibility of forming As based fullerenes. Here we first examine the electronic structure, vibrational stability and bonding of the As@Ni12@As20 cluster and then examine possibilities of forming other As cages by all-electron density functional total energy calculations. We show that the As-As σ bonds are weakened and strong As-Ni bonding occurs in the As@Ni12@As20 cluster. Our calculations show that although the As cages are vibrationally stable, only the dodecahedral As20 is stable against dissociation into As4 clusters. Finally, the infrared and Raman spectra of the As@Ni12@As20 and the As clusters are presented. | |
| Full Text: | View full text in PDF format (533KB) | |
| TOC: | Back to Table of Contents | |
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