title: An elongation method for first principle simulations of electronic structures and electron transport properties of finite nanostructures.
abstract: An effective elongation method has been developed to study electronic structures and electron transport properties of nanoelectronic and bioelectronic devices at a hybrid density functional theory level. It enables to treat finite nanostructures consisting of as many as 28 000 electrons and has been successfully applied to sub-120-nm-long conjugated polymers, sub-60-nm-long single-walled carbon nanotubes, and 30 base-pair DNA molecules. The calculated current-voltage characteristics of different systems are found to be in good agreement with the experiments. Some unexpected behaviors of these nanosized devices have been discovered.
authors.affiliation: Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden and National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.forename: Kai
authors.initials: K
authors.lastname: Liu
authors.forename: Wei
authors.initials: W
authors.lastname: Lu
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo