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Journal of Physical Chemistry. C, Nanomaterials and Interfaces

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https://read.qxmd.com/read/30740194/reactive-and-nonreactive-scattering-of-hcl-from-au-111-an-ab-initio-molecular-dynamics-study
#1
Gernot Füchsel, Xueyao Zhou, Bin Jiang, J Iñaki Juaristi, Maite Alducin, Hua Guo, Geert-Jan Kroes
The HCl + Au(111) system has recently become a benchmark for highly activated dissociative chemisorption, which presumably is strongly affected by electron-hole pair excitation. Previous dynamics calculations, which were based on density functional theory at the generalized gradient approximation level (GGA-DFT) for the molecule-surface interaction, have all overestimated measured reaction probabilities by at least an order of magnitude. Here, we perform ab initio molecular dynamics (AIMD) and AIMD with electronic friction (AIMDEF) calculations employing a density functional that includes the attractive van der Waals interaction...
January 31, 2019: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30713590/quantifying-double-layer-potentials-at-liquid-gas-interfaces-from-vibrational-sum-frequency-generation
#2
Natalia García Rey, Eric Weißenborn, Felix Schulze-Zachau, Georgi Gochev, Björn Braunschweig
Vibrational sum-frequency generation (SFG) spectroscopy is demonstrated as a fast method to quantify variations of the electric double-layer potential ϕ0 at liquid-gas interfaces. For this, mixed solutions of nonionic tetraethyleneglycol-monodecylether (C10 E4 ) and cationic hexadecyltrimethylammonium bromide (C16 TAB) surfactants were investigated using SFG spectroscopy and a thin-film pressure balance (TFPB). Derjaguin-Landau-Verwey-Overbeek analysis of disjoining pressure isotherms obtained with the TFPB technique provides complementary information on ϕ0 , which we apply to validate the results from SFG spectroscopy...
January 17, 2019: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30774745/charge-mobility-and-recombination-mechanisms-in-tellurium-van-der-waals-solid
#3
Prashant Bhaskar, Alexander W Achtstein, Martien J W Vermeulen, Laurens D A Siebbeles
Trigonal tellurium is a small band gap elemental semiconductor consisting of van der Waals bound one-dimensional helical chains of tellurium atoms. We study the temperature dependence of the charge carrier mobility and recombination pathways in bulk tellurium. Electrons and holes are generated by irradiation of the sample with 3 MeV electrons and detected by time-resolved microwave conductivity measurements. A theoretical model is used to explain the experimental observations for different charge densities and temperatures...
January 10, 2019: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30701014/tailoring-photophysical-processes-of-perylene-based-light-harvesting-antenna-systems-with-molecular-structure-and-solvent-polarity
#4
Damla Inan, Rajeev K Dubey, Wolter F Jager, Ferdinand C Grozema
The excited-state dynamics of perylene-based bichromophoric light harvesting antenna systems has been tailored by systematic modification of the molecular structure and by using solvents of increasing polarity in the series toluene, chloroform, and benzonitrile. The antenna systems consist of blue light absorbing naphthalene monoimide (NMI) energy donors ( D1 , D2 , and D3 ) and the perylene derived green light absorbing energy acceptor moieties, 1,7-perylene-3,4,9,10-tetracarboxylic tetrabutylester ( A1 ), 1,7-perylene-3,4,9,10-tetracarboxylic monoimide dibutylester ( A2 ), and 1,7-perylene-3,4,9,10-tetracarboxylic bisimide ( A3 )...
January 10, 2019: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30613311/composite-gan-c-ga-gacn-layers-with-tunable-refractive-index
#5
Sourish Banerjee, Arnoud J Onnink, Satadal Dutta, Antonius A I Aarnink, Dirk J Gravesteijn, Alexey Y Kovalgin
This article describes novel composite thin films consisting of GaN, C, and Ga (termed "GaCN", as an analogue to BCN and other carbonitrides) as a prospective material for future optical applications. This is due to their tunable refractive index that depends on the carbon content. The composites are prepared by introducing alternating pulses of trimethylgallium (TMG) and ammonia (NH3 ) on silicon substrates to mimic an atomic layer deposition process. Because the GaCN material is hardly reported to the best of our knowledge, a comprehensive characterization is performed to investigate into its chemical nature, primarily to determine whether or not it exists as a single-phase material...
December 27, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30774744/insights-into-the-synthesis-mechanism-of-ag-29-nanoclusters
#6
Marte van der Linden, Arnoldus J van Bunningen, Mario U Delgado-Jaime, Blanka Detlefs, Pieter Glatzel, Alessandro Longo, Frank M F de Groot
The current understanding of the synthesis mechanisms of noble metal clusters is limited, in particular for Ag clusters. Here, we present a detailed investigation into the synthesis process of atomically monodisperse Ag29 clusters, prepared via reduction of AgNO3 in the presence of dithiolate ligands. Using optical spectroscopy, mass spectrometry, and X-ray spectroscopy, it was determined that the synthesis involves a rapid nucleation and growth to species with up to a few hundred Ag atoms. From these larger species, Ag29 clusters are formed and their concentration increases steadily over time...
December 13, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30627302/wavelength-dependent-differential-interference-contrast-inversion-of-anisotropic-gold-nanoparticles
#7
Priscilla Choo, Alexander J Hryn, Kayla S Culver, Debanjan Bhowmik, Jingtian Hu, Teri W Odom
Gold nanorods are promising nanoparticle-orientation sensors because they exhibit wavelength and angle-dependent optical patterns in their differential interference contrast (DIC) microscopy images. In this paper, we report a finite-difference time-domain method to simulate DIC images using nanorods as model probes. First, we created a DIC image library of nanorods as a function of imaging wavelength and rotation angle that showed good agreement with experimental results. Second, we used this simulation tool to explain why the patterns inverted from bright to dark when the imaging wavelength increased from below to above the plasmon resonance of the nanorod...
November 28, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30774743/concentration-quenching-in-upconversion-nanocrystals
#8
Zijun Wang, Andries Meijerink
Despite considerable effort to improve upconversion (UC) in lanthanide-doped nanocrystals (NCs), the maximum reported efficiencies remain below 10%. Recently, we reported on low Er3+ - and Yb3+ -doped NaYF4 NCs giving insight into fundamental processes involved in quenching for isolated ions. In practice, high dopant concentrations are required and there is a trend toward bright UC in highly doped NCs. Here, additional quenching processes due to energy transfer and migration add to a reduction in UC efficiency...
November 15, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30467515/oxygen-evolution-reaction-on-nitrogen-doped-defective-carbon-nanotubes-and-graphene
#9
Garold Murdachaew, Kari Laasonen
The realization of a hydrogen economy would be facilitated by the discovery of a water-splitting electrocatalyst that is efficient, stable under operating conditions, and composed of earth-abundant elements. Density functional theory simulations within a simple thermodynamic model of the more difficult half-reaction, the anodic oxygen evolution reaction (OER), with a single-walled carbon nanotube as a model catalyst, show that the presence of 0.3-1% nitrogen reduces the required OER overpotential significantly compared to the pristine nanotube...
November 15, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30450151/nanoscale-investigation-of-defects-and-oxidation-of-hfse-2
#10
Qirong Yao, Lijie Zhang, Pantelis Bampoulis, Harold J W Zandvliet
HfSe2 is a very good candidate for a transition metal dichalcogenide-based field-effect transistor owing to its moderate band gap of about 1 eV and its high-κ dielectric native oxide. Unfortunately, the experimentally determined charge carrier mobility is about 3 orders of magnitude lower than the theoretically predicted value. This strong deviation calls for a detailed investigation of the physical and electronic properties of HfSe2 . Here, we have studied the structure, density, and density of states of several types of defects that are abundant on the HfSe2 surface using scanning tunneling microscopy and spectroscopy...
November 8, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30450150/angle-independent-polariton-emission-lifetime-shown-by-perylene-hybridized-to-the-vacuum-field-inside-a-fabry-p%C3%A3-rot-cavity
#11
Jürgen Mony, Manuel Hertzog, Khushbu Kushwaha, Karl Börjesson
The formation of hybrid light-matter states in optical structures, manifested as a Rabi splitting of the eigenenergies of a coupled system, is one of the key effects in quantum optics. The hybrid states (exciton polaritons) have unique chemical and physical properties and can be viewed as a linear combination of light and matter. The optical properties of the exciton polaritons are dispersive by nature, a property inherited from the photonic contribution to the polariton. On the other hand, the polariton lifetime in organic molecular systems has recently been highly debated...
November 1, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30450149/ice-nucleation-at-the-water-sapphire-interface-transient-sum-frequency-response-without-evidence-for-transient-ice-phase
#12
Ahmed Abdelmonem, Ellen H G Backus, Mischa Bonn
Heterogeneous ice nucleation at the water-sapphire interface is studied using sum-frequency generation spectroscopy. We follow the response of the O-H stretch mode of interfacial water during ice nucleation as a function of time and temperature. The ice and liquid states each exhibit very distinct, largely temperature-independent responses. However, at the moment of freezing, a transient response with a significantly different intensity is observed, with a lifetime between several seconds and several minutes...
November 1, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30416641/crystal-structure-prediction-of-magnetic-transition-metal-oxides-by-using-evolutionary-algorithm-and-hybrid-dft-methods
#13
Mikhail S Kuklin, Antti J Karttunen
Although numerous crystal structures have been successfully predicted by using currently available computational techniques, prediction of strongly correlated systems such as transition-metal oxides remains a challenge. To overcome this problem, we have interfaced evolutionary algorithm-based USPEX method with the CRYSTAL code, enabling the use of Gaussian-type localized atomic basis sets and hybrid density functional (DFT) methods for the prediction of crystal structures. We report successful crystal structure predictions of several transition-metal oxides (NiO, CoO, α-Fe2 O3 , V2 O3 , and CuO) with correct atomic magnetic moments, spin configurations, and structures by using the USPEX method in combination with the CRYSTAL code and Perdew-Burke-Ernzerhof (PBE0) hybrid functional...
November 1, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30774742/polarizable-force-field-for-co-2-in-m-mof-74-derived-from-quantum-mechanics
#14
Tim M Becker, Li-Chiang Lin, David Dubbeldam, Thijs J H Vlugt
On the short term, carbon capture is a viable solution to reduce human-induced CO2 emissions, which requires an energy efficient separation of CO2 . Metal-organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have been shown to be promising. Molecular simulation is a useful tool to predict the performance of MOFs even before the synthesis of the material. This reduces the experimental effort, and the selection process of the most suitable MOF for a particular application can be accelerated...
October 25, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30774741/mechanism-of-ostwald-ripening-in-2d-physisorbed-assemblies-at-molecular-time-and-length-scale-by-molecular-dynamics-simulations
#15
Tomasz K Piskorz, Alex H de Vries, Steven De Feyter, Jan H van Esch
Ostwald ripening can improve the long-range order of self-assembled monolayers by the growth of large domains and disassembly of smaller ones. Here, coarse-grained molecular dynamics simulations are used to study the dynamics of the stable assembly and the coarsening of defects of physisorbed monolayers of long-chain functionalized alkanes. Our results show that the partial desorption from the surface of one or more adsorbent molecules is the essential process that allows other adsorbent molecules to rearrange on the surface and thereby improve alignment...
October 25, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30766650/optothermophoretic-manipulation-of-colloidal-particles-in-nonionic-liquids
#16
Xiaolei Peng, Linhan Lin, Eric H Hill, Pranaw Kunal, Simon M Humphrey, Yuebing Zheng
The response of colloidal particles to a light-controlled external temperature field can be harnessed for opto-thermophoretic manipulation of the particles. The thermoelectric effect is regarded as the driving force for thermophoretic trapping of particles at the light-irradiated hot region, which is thus limited to ionic liquids. Herein, we achieve opto-thermophoretic manipulation of colloidal particles in various non-ionic liquids, including water, ethanol, isopropyl alcohol and 1-butanol, and establish the physical mechanism of the manipulation at the molecular level...
October 25, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30364480/analysis-of-energy-dissipation-channels-in-a-benchmark-system-of-activated-dissociation-n-2-on-ru-0001
#17
Khosrow Shakouri, Jörg Behler, Jörg Meyer, Geert-Jan Kroes
The excitation of electron-hole pairs in reactive scattering of molecules at metal surfaces often affects the physical and dynamical observables of interest, including the reaction probability. Here, we study the influence of electron-hole pair excitation on the dissociative chemisorption of N2 on Ru(0001) using the local density friction approximation method. The effect of surface atom motion has also been taken into account by a high-dimensional neural network potential. Our nonadiabatic molecular dynamics simulations with electronic friction show that the reaction of N2 is more strongly affected by the energy transfer to surface phonons than by the energy loss to electron-hole pairs...
October 18, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30364415/td-dft-and-td-dftb-investigation-of-the-optical-properties-and-electronic-structure-of-silver-nanorods-and-nanorod-dimers
#18
Fahri Alkan, Christine M Aikens
Here, we perform theoretical investigation using time-dependent density functional theory (TD-DFT) and time-dependent density functional tight binding (TD-DFTB) for the electronic structure and optical properties of silver nanorods. TD-DFTB generally performs well for the accurate description of optical properties with respect to the size and type of dimer assembly of silver nanorods compared to TD-DFT. However, the energies and intensities of the longitudinal and transverse peaks of the nanorods are somewhat underestimated with TD-DFTB compared to the values calculated at the TD-DFT level...
October 18, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30344838/test-of-the-transferability-of-the-specific-reaction-parameter-functional-for-h-2-cu-111-to-d-2-ag-111
#19
Elham Nour Ghassemi, Mark Somers, Geert-Jan Kroes
The accurate description of the dissociative chemisorption of a molecule on a metal surface requires a chemically accurate description of the molecule-surface interaction. Previously, it was shown that the specific reaction parameter approach to density functional theory (SRP-DFT) enables accurate descriptions of the reaction of dihydrogen with metal surfaces in, for instance, H2 + Pt(111), H2 + Cu(111), and H2 + Cu(100). SRP-DFT likewise allowed a chemically accurate description of dissociation of methane on Ni(111) and Pt(111), and the SRP functional for CH4 + Ni(111) was transferable to CH4 + Pt(111), where Ni and Pt belong to the same group...
October 11, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
https://read.qxmd.com/read/30319724/atomic-layer-deposition-of-cobalt-using-h-2-n-2-and-nh-3-based-plasmas-on-the-role-of-the-co-reactant
#20
Martijn F J Vos, Gerben van Straaten, W M M Erwin Kessels, Adriaan J M Mackus
This work investigates the role of the co-reactant for the atomic layer deposition of cobalt (Co) films using cobaltocene (CoCp2 ) as the precursor. Three different processes were compared: an AB process using NH3 plasma, an AB process using H2 /N2 plasma, and an ABC process using subsequent N2 and H2 plasmas. A connection was made between the plasma composition and film properties, thereby gaining an understanding of the role of the various plasma species. For NH3 plasma, H2 and N2 were identified as the main species apart from the expected NH3 , whereas for the H2 /N2 plasma, NH3 was detected...
October 4, 2018: Journal of Physical Chemistry. C, Nanomaterials and Interfaces
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