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4562177 
Journal Article 
Unusually Stable Helical Coil Allotrope of Phosphorus 
Liu, D; Guan, J; Jiang, J; Tománek, D 
2016 
1 
Nano Letters
ISSN: 1530-6984
EISSN: 1530-6992 
16 
12 
7865-7869 
English 
27960488 
WOS:000389963200081 
We have identified an unusually stable helical coil allotrope of phosphorus. Our ab initio density functional theory calculations indicate that the uncoiled, isolated straight one-dimensional chain is equally stable as a monolayer of black phosphorus dubbed phosphorene. The coiling tendency and the attraction between adjacent coil segments add an extra stabilization energy of ∼12 meV/atom to the coil allotrope, similar in value to the ∼16 meV/atom interlayer attraction in bulk black phosphorus. Thus, the helical coil structure is essentially as stable as black phosphorus, the most stable phosphorus allotrope known to date. With an optimum radius of 2.4 nm, the helical coil of phosphorus may fit well and even form inside wide carbon nanotubes. 
ab initio calculations; electronic structure; helical coil; Phosphorus; stability