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Theoretical studies of one‐dimensional C 36 coplanar polymers
Author(s) -
Bai Hongcun,
Ai Yafan,
Huang Yuanhe
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046305
Subject(s) - polymer , materials science , density functional theory , deformation (meteorology) , semiconductor , chemical physics , carbon nanotube , condensed matter physics , crystallography , computational chemistry , nanotechnology , chemistry , optoelectronics , physics , composite material
The structures and electronic, elastic and transport properties of the one‐dimensional coplanar polymers constructed by sharing pentagons or hexagons of C 36 cages are investigated using a self‐consistent field crystal orbital method based on density functional theory. It is found that these C 36 coplanar polymers are all energetically favourable. The stability of the coplanar polymers is related to the atomic positions in the coalescent region and the size of retained aromatic domains. They are softer than carbon nanotubes due to the smaller Young's moduli. The calculated band structures show that these coplanar polymers can be a metal or a semiconductor. Moreover, the mobility of charge carriers is also calculated based on the deformation potential approach.