Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures
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 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 is energetically stable against dissociation into As. We suggest that the Raman spectra might be a means for observing the As molecule in gas phase.
Cite
@article{arxiv.physics/0402104,
title = {Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures},
author = {Tunna Baruah and Mark R. Pederson and Rajendra R. Zope and M. R. Beltran},
journal= {arXiv preprint arXiv:physics/0402104},
year = {2009}
}
Comments
Uses elsart.cls (Elsevier Science), (Better pictures can be obtained from authors); Manuscript to appear in Chemical Physics Letters