Stability of Asn [n=4, 8, 20, 28, 32, 36, 60] cage structures

2004/02/19 by Tunna Baruah, Mark R. Pederson, Rajendra R. Zope +2
Chemistry · Materials Science · Physics and Astronomy · #Fullerene Chemistry and Applications #Graphene research and applications #Topological Materials and Phenomena #cond-mat.mtrl-sci #physics.atm-clus

paper · pdf · doi:10.1016/j.cplett.2004.02.063

published as Chemical Physics Letters 386, 476 (2004). · Uses elsart.cls (Elsevier Science), (Better pictures can be obtained from authors); Manuscript to appear in Chemical Physics Letters

arxiv created 2004/02/19 · openalex publication_date 2004/03/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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 As₂₀ is energetically stable against dissociation into As₄. We suggest that the Raman spectra might be a means for observing the As₂₀ molecule in gas phase.

Citations

• Generalized Gradient Approximation Made Simple
• Electronic structure and rebonding in the onionlikeAs@Ni12@As20cluster
• Self-Consistent Equations Including Exchange and Correlation Effects
• Clusters of phosphorus: a theoretical investigation