Length dependence of coherent electron transportation in metal-alkanedithiol-metal and metal-alkanemonothiol-metal junctions
2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 400, no 4-6, 336-340 p.Article in journal (Refereed) Published
We have applied the elastic-scattering Green's function theory to study the coherent electron transportation processes in both metal-alkanedithiol-metal (gold-[S(CH2)(n)S]-gold, n = 8-14) and metal-alkanemonothiol-metal (gold-[H(CH2)(n)S]-gold, n = 814) at the hybrid density functional theory level. It is shown that the current decreases exponentially with the molecular length. At the low temperature limit the electron decay rate, beta, for alkanedithiol junction is found to be around 0.30/CH2 at 1.0 V bias, much smaller than the calculated value of 0.60/CH2 for alkanemonothiol junction. The decay rate for alkanedithiol junction at the room temperature is neither sensitive to the activation of the Au-S stretching vibrational mode nor to the external bias. The calculated current-voltage characteristics and decay rates for both junctions are in excellent agreement with the corresponding experimental results.
Place, publisher, year, edition, pages
2004. Vol. 400, no 4-6, 336-340 p.
alkane derivative; dithiol derivative; article; density functional theory; elasticity; electron transport; low temperature; molecular dynamics; room temperature
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:kth:diva-6985DOI: 10.1016/j.cplett.2004.10.136ISI: 000225906300012ScopusID: 2-s2.0-10344228738OAI: oai:DiVA.org:kth-6985DiVA: diva2:11852
QC 201007302007-04-172007-04-172010-12-03Bibliographically approved