First Principles Study of Work Functions of Single Wall Carbon Nanotubes

Details First Principles Study of Work Functions of Single Wall Carbon Nanotubes First Principles Study of Work Functions of Single Wall Carbon Nanotubes

2005-05-07

arxiv.org/abs/cond-mat/0505187v1

Physics

Condensed Matter

Materials Science

10 pages, 4 figures, Phys. Rev. Lett.(to be published)

Scientific paper

10.1103/PhysRevLett.94.236602

We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow distribution (~0.1 eV) and show no significant chirality or diameter dependence. For class II tubes (D < 1 nm), work functions show substantial changes, with armchair tubes decrease monotonously with diameter, while zigzag tubes show opposite trend. Surface dipoles and hybridization effects are shown to be responsible for the observed work function change.

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