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2,620 Newest Publications about the topic monolayers


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A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine

20-Jun-2018 | Zhaoshun Meng; Yadong Zhang; Qi Shi; Yuzhen Liu; Aijun Du; Ruifeng Lu, Physical Chemistry Chemical Physics, 2018

We theoretically explore the structural and mechanical properties of metal-free fused-ring polyphthalocyanine (H2PPc) and halogenated H2PPc (F-H2PPc and Cl-H2PPc) membranes, and the energy profiles for gaseous H2, CO, CH4, CO2 and N2 molecules adsorbing on and passing through these monolayers. ...


Energies, Vol. 11, Pages 1573: Boron Monochalcogenides; Stable and Strong Two-Dimensional Wide Band-Gap Semiconductors

15-Jun-2018 | Mortazavi, Bohayra ; Rabczuk, Timon, Energies, 2018

Energies, Vol. 11, Pages 1573: Boron Monochalcogenides; Stable and Strong Two-Dimensional Wide Band-Gap Semiconductors Energies doi: 10.3390/en11061573 Authors: Bohayra Mortazavi Timon Rabczuk In this short communication, we conducted first-principles calculations to explore the ...


Enhanced Electronic and Optical Properties of Three TMD Heterobilayers

06-Jun-2018 | Shafiq Ur Rehman; Zejun Ding, Physical Chemistry Chemical Physics, 2018

The physical and chemical properties of monolayers can be tuned by the selective combinations so as to be useful to device applications. Here we present a density functional theory study on the structural, electronic and optical properties of three transition metal dichalcogenide (TMD) ...


Chemical and substitutional doping, and anti-site and vacancy formation in monolayer AlN and GaN

06-Jun-2018 | Yelda Kadioglu; Fatih Ersan; Deniz Kecik; Olcay Üzengi Aktürk; Ethem Aktürk; Salim Ciraci, Physical Chemistry Chemical Physics, 2018

We investigated the effects of chemical/substitutional doping, hydrogenation, and anti-site and vacancy defects on the atomic, optoelectronic and magnetic properties of AlN and GaN monolayers. Upon doping of selected atoms, AlN and GaN monolayers can acquire magnetic properties, and their ...


Predictive modeling of intrinsic strengths for several groups of chemically related monolayers by a reference model

30-May-2018 | Peter Hess, Physical Chemistry Chemical Physics, 2018

The linear correlation between the ratios of linear and nonlinear intrinsic mechanical properties allows the prediction of largely unknown nonlinear fracture properties of brittle two-dimensional (2D) solids using a reference model. It is demonstrated that from accurately known Young's moduli ...


Kinetic Monte Carlo simulations of water ice porosity: extrapolations of deposition parameters from the laboratory to interstellar space

30-May-2018 | Aspen R. Clements; Brandon Berk; Ilsa R. Cooke; Robin T. Garrod, Physical Chemistry Chemical Physics, 2018

Dust grains in cold, dense interstellar clouds build up appreciable ice mantles through the accretion and subsequent surface chemistry of atoms and molecules from the gas. These mantles, of thicknesses on the order of 100 monolayers, are primarily composed of H2O, CO, and CO2. Laboratory ...


Discrimination and quantification of sulfathiazole polytypes using low-frequency Raman spectroscopy

30-May-2018 | Kentaro Iwata; Masatoshi Karashima; Yukihiro Ikeda; Motoki Inoue; Toshiro Fukami, CrystEngComm, 2018

Sulfathiazole forms II, III and IV are polytypes where common monolayers accumulate in different stacking modes. These polytypes are difficult to identify using conventional analytical techniques when they concomitantly crystallize. However, the use of low-frequency Raman spectroscopy enables ...


Effect of oscillation dynamics on long-range electron transfer in a helical peptide monolayer

30-May-2018 | Daisuke Matsushita; Hirotaka Uji; Shunsaku Kimura, Physical Chemistry Chemical Physics, 2018

Electron transfer (ET) reactions via helical peptides composed of –(Aib-Pro)n– were studied in self-assembled monolayers and compared with –(Ala-Aib)n– peptides. Short Aib-Pro peptides showed slightly higher ET rates due to the better electronic coupling of the Pro residue. But, the 24mer Aib-Pro ...


Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interface

29-May-2018 | Daniel T. Allen; Nikou Damestani; Yussif Saaka; M. Jayne Lawrence; Christian D. Lorenz, Physical Chemistry Chemical Physics, 2018

A series of atomistic molecular dynamics simulations were performed for investigating the interactions between three different testosterone-based compounds (testosterone (T), testosterone propionate (TP) and testosterone enanthate (TE)) and sodium dodecyl sulphate (SDS) and ammonium dodecyl ...


Novel two-dimensional ferromagnetic semiconductors: Ga-based transition-metal trichalcogenide monolayers

28-May-2018 | Maolin Yu; Xiaofei Liu; Wanlin Guo, Physical Chemistry Chemical Physics, 2018

Ga-based two-dimensional transition-metal trichalcogenides with tunable ferromagnetic semiconducting properties are explored by first-principles calculations. It is found that the CrGaTe3 monolayer is an intrinsic ferromagnetic semiconductor with an indirect bandgap of 0.3 eV and exhibits strong ...


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