Quasi‐Continuous Efficient Regulation of Single‐Molecule Electronic Distribution
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Science"
DOI: 10.1002/advs.202412260
Abstract: The electronic distribution characteristics of molecules significantly influence the charge transport properties and the device performance of molecular electronic devices. These characteristics are closely related to subtle molecular structures, forming a formidable challenge for effective… read more here.
Keywords: molecule; molecule electronic; external electric; quasi continuous ... See more keywords
The external electric‐field‐induced Schottky‐to‐ohmic contact transition in graphene/As2S3 interface: A study by the first principles
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Energy Research"
DOI: 10.1002/er.6070
Abstract: Graphene‐based vertical stacking heterojunction has attracted more and more attentions in optoelectronics, nanoelectronics, and spintronics field. A low Schottky barrier height (SBH) or a low‐resistance ohmic contact is desired in practical applications. In our current… read more here.
Keywords: graphene as2s3; field; external electric; ohmic contact ... See more keywords
Applying strong external electric field to thiophene‐based oligomers: A promising approach to upgrade semiconducting performance
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24684
Abstract: A key parameter dictating the rate of charge transfer (CT) is reorganization energy (λ), an energy associated with geometry changes during hole/electron transfer. We show that “ironing” the inter‐ring dihedral angles of oligothiophenes via proper… read more here.
Keywords: external electric; field thiophene; thiophene based; applying strong ... See more keywords
Size-dependent static stability of magneto-electro-elastic CNT/MT-based composite nanoshells under external electric and magnetic fields
Sign Up to like & getrecommendations! Published in 2017 at "Microsystem Technologies"
DOI: 10.1007/s00542-017-3440-7
Abstract: In this paper, a modified shell model is developed for the buckling behavior of smart composite nanotubes under magneto-electro-mechanical loads. The hybrid nanotube consists of a carbon nanotube (CNT) and a microtubule (MT) which are… read more here.
Keywords: size dependent; electro elastic; external electric; magneto electro ... See more keywords
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4216-z
Abstract: In order to obtain an optimum scheme for separating the proton-transfer tautomer, a dynamic investigation into the effect of the external electric field on the proton-transfer tautomeric conversion in imidazole 3-oxide and 1-hydroxyimidazole was carried… read more here.
Keywords: external electric; field; electrostatic potentials; imidazole oxide ... See more keywords
External Electric Field Effects on Electronic Properties of a Candidate Eco-friendly Biopolymer and Its Anticorrosive Properties in Acidic Media
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Engineering and Performance"
DOI: 10.1007/s11665-020-05328-1
Abstract: In the theoretical/computational section of this work, external electric field effects (EF) on some electronic characteristics (at molecular/atomic scale) of the chitosan-like molecular (as biopolymer) system are studied. These results show that the mechanism of… read more here.
Keywords: external electric; field effects; effects electronic; corrosion ... See more keywords
Tuning the electronic and optical properties of Type-I PbI2/α-tellurene van der Waals heterostructure via biaxial strain and external electric field
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144824
Abstract: Abstract Using density functional theory (DFT), we systematically studied the impact of biaxial strain and an external electric field on the electronic and optical properties of two-dimensional PbI2/α-Te van der Waals (vdW) heterostructures. The stability… read more here.
Keywords: strain external; external electric; electronic optical; biaxial strain ... See more keywords
Structural transformations of carboxyl acids networks induced by concentration and oriented external electric field
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Chemical Letters"
DOI: 10.1016/j.cclet.2020.06.012
Abstract: Abstract The effects of concentration and an oriented external electric field on the transformations of hydrogen-bonded structures of trimesic acid (TMA) and terephthalic acid (TPA) have been investigated at a liquid–solid interface by scanning tunneling… read more here.
Keywords: oriented external; concentration oriented; external electric; electric field ... See more keywords
Effect of an external electric field on the C?N cleavage reactions in nitromethane and triaminotrinitrobenzene
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.08.017
Abstract: Abstract Density functional theory calculations were performed to provide an explicit physical understanding on how an external electric field affects molecular reactivity by taking energetic molecules nitromethane and triaminotrinitrobenzene as examples. The activation energies of… read more here.
Keywords: nitromethane triaminotrinitrobenzene; external electric; field; effect ... See more keywords
A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109399
Abstract: Abstract The interaction between ammonia gas (NH3) and boron nitride nano-cage (B12N12) have been investigated under the effect of the surrounding media as well as the presence of external electric field using the B3lyp/6-31g(d) level… read more here.
Keywords: external electric; nitride nano; boron nitride; nano cage ... See more keywords
Molecules interface engineering derived external electric field for effective charge separation in photoelectrocatalysis
Sign Up to like & getrecommendations! Published in 2017 at "Nano Energy"
DOI: 10.1016/j.nanoen.2017.10.047
Abstract: Abstract Realizing efficient charge separation and transfer is a key challenge for solar energy conversion. Here, we proposed the creation of an external electric field (EEF) by molecules interface engineering with silane grafting to form… read more here.
Keywords: external electric; charge; charge separation; molecules interface ... See more keywords