Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures

Details Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures Stability of As$_n$ [n=4, 8, 20, 28, 32, 36, 60] Cage Structures

2004-02-19

arxiv.org/abs/physics/0402104v1

Chemical Physics Letters 386, 476 (2004).

Physics

Atomic and Molecular Clusters

Uses elsart.cls (Elsevier Science), (Better pictures can be obtained from authors); Manuscript to appear in Chemical Physics L

Scientific paper

10.1016/j.cplett.2004.02.063

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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