Effects of end group functionalization and level alignment on electron transport in molecular devices

The Journal of Chemical Physics
Gunn KimJ Bernholc

Abstract

The effect of metal-molecule coupling on electron transport is examined in the prototypical case of alkane chains sandwiched between gold contacts and bridged by either amine or thiol groups. The results show that end group functionalization plays a crucial role in controlling electron transport, and that the symmetries and spatial extent of orbitals near the Fermi level control the conductivity rather than the strength of the bonding. For amine/Au and thiol/Au junctions, a crossover in conductivity with increasing bias is predicted.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Mar 15, 1990·Physical Review. B, Condensed Matter·P E Blöchl
Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Oct 6, 1986·Physical Review Letters·M Büttiker
Mar 13, 1995·Physical Review Letters·C JoachimC Chavy
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
May 31, 2003·Science·Abraham Nitzan, Mark A Ratner
Dec 31, 2005·Physical Review Letters·Wenchang LuJ Bernholc
Mar 9, 2006·Nano Letters·Latha VenkataramanMichael L Steigerwald

❮ Previous
Next ❯

Citations

Apr 8, 2010·The Journal of Chemical Physics·Xiaoqing DengGuiping Tang
Sep 7, 2013·The Journal of Chemical Physics·P ZhaoG Chen

❮ Previous
Next ❯

Software Mentioned

OPENMX

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.