Theoretical Investigation on the Electron Transport through Single Alkandithiol Molecules under Different Compression
The influence of molecular compression on the electron transport through single alkandithiol molecules sandwiched between two gold (111) electrodes has been studied by nonequilibrium Green’s function technique combined with density functional theory. The results showed that the molecular compression may increase the molecular current under low bias while decrease the molecular current under high bias. The mechanism of the effect of molecular compression on the electron transport behavior has been discussed in terms of electronic structures and transmission spectra.
Yuan Ming Huang
J. H. Yao et al., "Theoretical Investigation on the Electron Transport through Single Alkandithiol Molecules under Different Compression", Materials Science Forum, Vols. 663-665, pp. 604-607, 2011