Search results for "Surface pH"
showing 10 items of 26 documents
First-Principles Calculations of the Atomic and Electronic Structure of CaTiO3(111) Surfaces
2011
The results of calculations of CaTiO3 polar (111) surface relaxations, rumplings, energetics, optical band gaps, and charge distribution using the ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Using a hybrid B3LYP approach, the surface relaxation for the two possible Ti and CaO3 CaTiO3 (111) surface terminations are calculated. For both Ti and CaO3-terminated CaTiO3 (111) surfaces upper layer atoms relax inwards, while the second layer atoms, with the sole exception of CaO3-terminated surface Ca atom, relax outwards. Calculated surface relaxation energy for Ti-terminated CaTiO3 (111) surface is more than five times larger than the surface relaxat…
Magneto-optical Investigations of Nanostructured Materials Based on Single Molecule Magnets Monitor Strong Environmental Effects
2007
The determination of the magnetic properties of molecular magnets in environments similar to those used in spintronic devices is fundamental for the development of applications. Single-molecule magnets (SMMs) are molecular cluster systems that display magnetic hysteresis of dynamical origin at low temperature. As they behave like perfectly monodisperse nanomagnets and show clear macroscopic quantum effects in their magnetic properties, they are extremely appealing candidates for the forthcoming generation of molecular devices: they have been proposed as efficient systems for quantum computation, ultra-high-density magnetic recording media, and molecular spintronic systems. These attractive …
Splitting of the surface phonon modes in wurtzite nanowires
2013
We analyze the surface optical modes of GaN nanowires (NW) and perform a comparative study with the characteristics expected for other polar NWs. The theoretical analysis of the modes is performed within the context of the effective medium theory that takes into account the dipolar interaction between neighboring NWs (Maxwell-Garnett approximation). It is shown that deviations of the exciting light from the NWs axis, which coincides with the wurtzite c-axis, result in the anticrossing of two distinct surface phonon branches, leading to their splitting in axial and planar components and the appearance of two peaks in the Raman spectra. Additional calculations are performed that determine th…
Strain relaxation, extended defects and doping effects in InxGa1-xN/GaN heterostructures investigated by surface photovoltage
2020
Abstract We have analysed electrical properties of extended defects and interfaces in fully strained and partially relaxed InxGa1-xN/GaN heterostructures by means of Kelvin probe force microscopy and surface photovoltage spectroscopy. The study highlights the role of indium incorporation and Si doping levels on the charge state of extended defects including threading dislocations, V defects and misfit dislocations. Surface potential maps reveal that these defects are associated with a different local work function and thus could remarkably alter electron-hole recombination mechanisms of InxGa1-xN/GaN layers locally. Surface photovoltage spectra clearly demonstrate the role of misfit disloca…
Experimental evidence on photo-assisted O$^-$ ion production from Al$_2$O$_3$ cathode in cesium sputter negative ion source
2020
The production of negative ions in cesium sputter ion sources is generally considered to be a pure surface process. It has been recently proposed that ion pair production could explain the higher-than-expected beam currents extracted from these ion sources, therefore opening the door for laser-assisted enhancement of the negative ion yield. We have tested this hypothesis by measuring the effect of various pulsed diode lasers on the O$^-$ beam current produced from Al$_2$O$_3$ cathode of a cesium sputter ion source. It is expected that the ion pair production of O$^-$ requires populating the 5d electronic states of neutral cesium, thus implying that the process should be provoked only with s…
Pedagogical approaches to surface phenomena in liquids: Investigation-based laboratory and modelling activities to improve students’ learning
2023
Paperclips can float on water, mercury drops do not spread on solid surfaces, and fluids can flow against gravity in capillary tubes. Surface tension can be used to explain these phenomena that are macroscopic manifestations of microscopic molecular interactions. At both school and university levels, surface phenomena are introduced through traditional macroscopic or microscopic approaches. However, since explanations based on microscopic models are often in conflict with common macroscopic interpretations, the traditional teaching of the basic concepts related to surface phenomena can be unclear and can prevent students from an effective understanding of the topic. However, since surface p…
Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles
2012
the Jahn–Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the Vo formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated.
Surface proteomic analysis of differentiated versus stem-like osteosarcoma human cells.
2013
Cancer stem cell characterization represents a breakthrough in cancer research. Despite evidence showing the existence and the role of cancer stem cells in osteosarcoma (OS) onset and progression, little is known about their specific surface phenotype. To address this issue, we carried out a cytometric analysis with an antibody-array comprising 245 membrane proteins comparing the stem and differentiated OS cells. As experimental model, we chose the stem-like cell line 3aminobenzamide-OS and its parental, differentiated, cell line MG63. We identified 50 differentially expressed, 23 homogeneously expressed, and 172 not expressed proteins in the two cell line models, thus defining a surface pr…
Outcomes of a Teaching Learning Sequence on Modelling Surface Phenomena in Liquids
2023
In this paper we discuss the effects of modelling and computer simulation activities in promoting student use of lines of reasoning useful to explain proposed or observed situations. The activities are part of a structured Teaching/Learning Sequence on surface phenomena in liquids. We outline a model of liquid based on a mesoscopic approach, examples of computer simulations students can use during the activities, and we describe the Teaching/Learning Sequence. During the pedagogical activities, students can simulate the liquid behaviour by controlling many simulation parameters, such as the interaction intensity among liquid and solid particles. The results of the analysis of student answer…
Optical, infrared and electron-microscopy studies of metallic clusters in layered crystals
2007
Abstract An influence of ( Cd i ) n metallic clusters on the optical absorption and phonon spectra of CdI 2 crystals was studied. Metallic clusters of spherical shape were formed during the growth of non-stoichiometric crystals. Radii of clusters are in range from 10 to 500 nm according to scanning electron microscopy (SEM) data. The density of clusters was estimated from fractal dimension calculations. The fractal dimension of ( Cd i ) n clusters has been found to be varied from 1.488 to 1.793. In the framework of Mie theory the spectral and size dependencies of extinction coefficients were calculated. From the experimentally obtained spectra it is evident that the metallic clusters are re…