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Icosahedral and Ring‐Shaped Allotropes of Phosphorus
Author(s) -
Karttunen Antti J.,
Linnolahti Mikko,
Pakkanen Tapani A.
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200601572
Subject(s) - icosahedral symmetry , white phosphorus , phosphorus , allotropy , black phosphorus , ring (chemistry) , crystallography , materials science , trigonal crystal system , nanostructure , chemistry , crystal structure , nanotechnology , organic chemistry , metallurgy , phase (matter) , optoelectronics , phase diagram
The existence of two new allotropic forms of phosphorus, icosahedral cages and ring‐shaped chains, is predicted. The cages and rings are nanostructural modifications of the black and the red phosphorus, respectively. The icosahedral and ring‐shaped allotropes are compared with the experimentally known allotropic forms of phosphorus by quantum chemical methods. Both the cages and the rings are thermodynamically favored over the white phosphorus, the rings being comparable to the Hittorf's violet phosphorus and to the recently discovered fibrous red phosphorus. The stabilities of the icosahedral cages increase as a function of their size, having structural resemblance with the rhombohedral black phosphorus. The high thermodynamic stability of the phosphorus nanostructures suggests their experimental synthesis to be viable.