Icosahedral and ring-shaped allotropes of arsenic

Antti J. Karttunen, Mikko Linnolahti*, Tapani A. Pakkanen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

We predict the existence of two novel families of arsenic nanostructures: icosahedral cages and ring-shaped chains. Quantum chemical calculations on the cages, rings, and the experimentally known allotropes of arsenic suggest the nanostructures to be thermodynamically stable. The icosahedral cages are modifica tions of the gray allotrope of arsenic, while the ring-shaped chains are structurally related to the red ollotrope of phosphorus. Comparisons between the analogous allotropes of arsenic and phosphorus show distinct differences. While phosphorus favors the ring-shaped chains over the icosahedral cages, large cages become favorable for arsenic. From the thermodynamical point of view, experimental preparation of the proposed families of arsenic nanostructures is expected to be viable.

Original languageEnglish
Pages (from-to)2373-2378
Number of pages6
JournalChemPhysChem
Volume8
Issue number16
DOIs
Publication statusPublished - 12 Nov 2007
MoE publication typeA1 Journal article-refereed

Keywords

  • ab initio calculations
  • allotropy
  • arsenic
  • nanostructures
  • structure elucidation
  • GAUSSIAN-BASIS SETS
  • CRYSTAL-STRUCTURE
  • BLACK PHOSPHORUS
  • AS-N
  • HITTORFS PHOSPHORUS
  • PNICOGEN CHAINS
  • HIGH-PRESSURES
  • ATOMS LI
  • CLUSTERS
  • NANOSTRUCTURES

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