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We performed an extensive first-principles study of nanowires in variouspentagonal structures by using pseudopotential plane wave method within thedensity functional theory. Our results show that nanowires of different typesof elements, such as alkali, simple, transition and noble metals and inert gasatoms, have a stable structure made from staggered pentagons with a linearchain perpendicular to the planes of the pentagons and passing through theircenters. This structure exhibits bond angles close to those in the icosahedralstructure. However, silicon is found to be energetically more favorable in theeclipsed pentagonal structure. These quasi one dimensional pentagonal nanowireshave higher cohesive energies than many other one dimensional structures andhence may be realized experimentally. The effect of magnetic state are examinedby spin-polarized calculations. The origin of the stability are discussed byexamining optimized structural parameters, charge density and electronic bandstructure, and by using analysis based on the empirical Lennard-Jones typeinteraction. Electronic band structure of pentagonal wires of differentelements are discussed and their effects on quantum ballistic conductance arementioned. It is found that the pentagonal wire of silicon exhibits metallicband structure.Comment: 4 figures, accepted for publication in Phys. Rev.

Pentagonal nanowires: A first-principles study of the atomic and electronic structure