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论文类型： 期刊论文

发表时间： 2011-05-01

发表刊物： 11th International Conference in Asia of the International-Union-of-Materials-Research-Societies

收录刊物： SCIE、EI、CPCI-S

卷号： 54

期号： 5

页面范围： 841-845

ISSN号： 1674-7348

关键字： armchair carbon nanocoil; quantum conductance; tight-binding model; non-equilibrium Green's function

摘要： Armchair carbon nanocoils (CNCs) with different geometric parameters are constructed and optimized using a tight-binding (TB) total energy model. The quantum conductance of these nanocoils is simulated employing a pi-orbital TB model incorporated with the non-equilibrium Green's function theory. Compared with the perfect armchair carbon nanotubes (CNTs) and armchair CNTs with only Stone-Wales (SW) defects, the quantum conductance spectra of the armchair CNCs present distinct gaps around the Fermi level, which are mainly originated from the existence of sp(3) carbon in the three-dimensional spiral structures. Moreover, the detailed conductance spectra of the armchair CNCs depend sensitively on their geometric parameters, such as tubular diameter and block-block distance.