B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study

Nanotechnology
Bin LinYouyong Li

Abstract

The adsorption of small molecules (NH3, N2, H2 and CH4) on all-boron fullerene B40 is investigated by density functional theory (DFT) and the non-equilibrium Green's function (NEGF) for its potential application in the field of single-molecular gas sensors. The high adsorption energies (-1.09 to -0.75 eV) of NH3 on different adsorption sites of the B40 surface indicate that NH3 strongly chemisorbs to B40. The charge transfer induced by the NH3 adsorption results in a modification of the density of states (DOS) of B40 near the Fermi level, and therefore changes its electronic transport properties. For all possible adsorption sites, the adsorption of NH3 exclusively leads to a decrease of the conductance of B40. Taking into consideration that the non-polar gas molecules (e.g. N2, H2 and CH4) are only physisorbed and show negligible effect on the conductance properties of B40, we would expect that B40 can be used as a single-molecular gas sensor to distinguish NH3 from non-polar gas molecules at low bias.

References

Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Jan 13, 2005·Proceedings of the National Academy of Sciences of the United States of America·Boggavarapu KiranLai-Sheng Wang
May 16, 2007·Physical Review Letters·Nevill Gonzalez SzwackiBoris I Yakobson
Jul 31, 2007·Nature Materials·F SchedinK S Novoselov
Jul 23, 2008·Physical Review Letters·Ranjit PatiAnirban Bandyopadhyay
Jul 26, 2008·Nature Nanotechnology·N J Tao
Mar 14, 2009·Nano Letters·Ning PengNicola Marzari
Mar 12, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J EnkovaaraK W Jacobsen
Mar 19, 2011·Chemical Communications : Chem Comm·Chan Woong NaJong-Heun Lee
Jul 24, 2014·Nature Chemistry·Hua-Jin ZhaiLai-Sheng Wang

❮ Previous
Next ❯

Citations

Jul 18, 2016·Journal of Molecular Modeling·Qianhui XuZhongfang Chen
Jul 19, 2016·Physical Chemistry Chemical Physics : PCCP·Peng JinZhongfang Chen
Nov 30, 2016·Journal of Molecular Modeling·Le YangLanlan Li
Jan 27, 2018·Physical Chemistry Chemical Physics : PCCP·Jie LiHui Li

❮ Previous
Next ❯

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.

© 2022 Meta ULC. All rights reserved