dorsal/arxiv
View SchemaStability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures
| Authors | Tunna Baruah, Mark R. Pederson, Rajendra R. Zope, M. R. Beltran |
|---|---|
| Categories | |
| ArXiv ID | physics/0402104 |
| URL | https://arxiv.org/abs/physics/0402104 |
| DOI | 10.1016/j.cplett.2004.02.063 |
| Journal | Chemical Physics Letters 386, 476 (2004). |
Abstract
We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages for sizes 4, 8, 20, 28, 32, 36, and 60 wherein each As atom is three-fold coordinated is examined. We find that all the cages studied are vibrationally stable and while all the clusters are energetically stable with respect to isolated arsenic atoms, only As$_{20}$ is energetically stable against dissociation into As$_4$. We suggest that the Raman spectra might be a means for observing the As$_{20}$ molecule in gas phase.
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"abstract": "We present all-electron density functional study of the geometry, electronic\nstructure, vibrational modes, polarizabilities as well as the infrared and\nRaman spectra of fullerene-like arsenic cages. The stability of As$_n$ cages\nfor sizes 4, 8, 20, 28, 32, 36, and 60 wherein each As atom is three-fold\ncoordinated is examined. We find that all the cages studied are vibrationally\nstable and while all the clusters are energetically stable with respect to\nisolated arsenic atoms, only As$_{20}$ is energetically stable against\ndissociation into As$_4$. We suggest that the Raman spectra might be a means\nfor observing the As$_{20}$ molecule in gas phase.",
"arxiv_id": "physics/0402104",
"authors": [
"Tunna Baruah",
"Mark R. Pederson",
"Rajendra R. Zope",
"M. R. Beltran"
],
"categories": [
"physics.atm-clus",
"cond-mat.mtrl-sci"
],
"doi": "10.1016/j.cplett.2004.02.063",
"journal_ref": "Chemical Physics Letters 386, 476 (2004).",
"title": "Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures",
"url": "https://arxiv.org/abs/physics/0402104"
},
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