  We use a self-consistent method to study the distinct current-switch of
$2^{'}$-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol, from
the first-principles calculations. The numerical results are in accord with the
early experiment [Reed et al., Sci. Am. \textbf{282}, 86 (2000)]. To further
investigate the transport mechanism, we calculate the switching behavior of
p-terphenyl with the rotations of the middle ring as well. We also study the
effect of hydrogen atom substituting one ending sulfur atom on the transport
and find that the asymmetry of I-V curves appears and the switch effect still
lies in both the positive and negative bias range.
