Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching
Literature Information
Alberto Torres, Renato B. Pontes, Antônio J. R. da Silva, Adalberto Fazzio
We theoretically investigate, as a function of the stretching, the behaviour of the thermoelectric properties – the Seebeck coefficient (S), the electronic heat conductance (κel) and the figure of merit (ZT) – of a molecule-based junction composed of a benzene-1,4-dithiolate molecule (BDT) coupled to Au(111) surfaces at room temperature. We show that the thermoelectric properties of a single molecule junction can be tuned by mechanic stretching. The Seebeck coefficient is positive, indicating that it is dominated by the HOMO. Furthermore, it increases as the HOMO level, which is associated to the sulphur atom, tends towards energies close to the Fermi energy. By modelling the transmission coefficient of the system as a single Lorentzian peak, we propose a scheme to obtain the maximum ZT of any molecular junction.
Related Literature
Quantitative analysis of 2H NMRT1Q, T1Z and T2 relaxation times in the SmA phase of a liquid crystal dendrimer
Valentina Domenici
DOI: 10.1039/B902168J
Inelastic neutron scattering and Raman spectroscopic investigation of l-alanine alaninium nitrate, a homologue of a ferroelectric material
Matthew R. Hudson, Damian G. Allis, Wayne Ouellette, Bruce S. Hudson
DOI: 10.1039/B905070A
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
Jan Řezáč
DOI: 10.1039/C0CP00158A
Equilibrium and mid-infrared driven vibrational dynamics of artificial hydrogen-bonded networks
Jaane Seehusen, Dirk Schwarzer, Jörg Lindner, Peter Vöhringer
DOI: 10.1039/B903466H
Mixed solutions of silver cation and chloride anion in acetonitrile: Voltammetric and EQCM study
Magdalena Skompska, Aleksandra Rajchowska, Oleg V. Levin
DOI: 10.1039/C003332D
Theoretical investigation of germane and germylenedecomposition kinetics
Daniela Polino, Alessandro Barbato, Carlo Cavallotti
DOI: 10.1039/C002221G
Adsorption from aqueous solutions on opened carbon nanotubes—organic compounds speed up delivery of water from inside
Artur P. Terzyk, Piotr A. Gauden, Sylwester Furmaniak, Radosław P. Wesołowski, Peter J. F. Harris, Piotr Kowalczyk
DOI: 10.1039/B916067A
The use of heterogeneous chemistry for the characterization of functional groups at the gas/particle interface of soot and TiO2nanoparticles
A. Setyan, J.-J. Sauvain, M. J. Rossi
DOI: 10.1039/B902509J
NMR and DFT study on media effects on proton transfer in hydrogen bonding: concept of molecular probe with an application to ionic and super-polar liquids
Vytautas Balevicius, Zofia Gdaniec, Kestutis Aidas
DOI: 10.1039/B819666D
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














