Invariance of molecular charge transport upon changes of extended molecule size and several related issues

• Ioan Bâldea

Beilstein J. Nanotechnol. 2016, 7, 418–431, doi:10.3762/bjnano.7.37

• the present nomenclature, the “small” molecule consists of a benzene dithiol (BDT = “physical”) molecule and several gold layers in the benchmark Au–BDT–Au junctions. For this reason, the term “small” molecule used in this paper refers to the smallest molecule (“smallest extended molecule”) satisfying

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

• Tonatiuh Rangel,
• Gian-Marco Rignanese and
• Valerio Olevano

Beilstein J. Nanotechnol. 2015, 6, 1247–1259, doi:10.3762/bjnano.6.128

• ; benzene-dithiol; DFT-Landauer; molecular electronics; nanoelectronics; quantum transport; Introduction According to Moore’s law, in a decade or so, the downscaling of conventional silicon-based electronics will achieve its ultimate nanoscale limit. Molecular electronics, or electronics at the nanoscale

• ]. From this breakthrough work, it is now possible to quote the zero-bias conductance of some molecular junctions such as benzene-diamine (BDA) and benzene-dithiol (BDT) between gold leads. Nevertheless, important characterization uncertainties still persist. For instance, in these experiments, the

• the method to identify the MOs, and (3) the dependence on the interpreting approach. Hence the PDOS analysis of is affected by some ambiguity. Benzene-dithiol BDT molecular orbitals We now consider a more complex case: the benzene-dithiol (BDT)–gold junction. Experimental and theoretical works