Chemistry Letters, Vol.38, No.4, 334-335, 2009
First-principles Study of the Electron Transport of Single Alkanedithiol Molecule under the Influence of Compression
The effect of compression on electron transport of a single alkanedithiol molecule has been investigated by the first-principles method that combines the nonequilibrium Green's function technique and density functional theory. The compression effect on the transportation behavior has been discussed in terms of electronic structures and transmission spectra. The results demonstrate that compression of the molecule may affect the conductance dramatically.