Materials Literature
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Formation and migration of hole polarons in bulk rutile and anatase TiO 2 were modeled using density functional theory (DFT) combined with the Marcus/Holstein theory of electron/polaron transfer. We previously applied a similar methodology to model electron polarons and extended the approach to hole polarons. Holes we…
The ‘soft glassy rheology’ (SGR) model gives an appealing account of the flow of non-ergodic soft materials in terms of the local yield dynamics of mesoscopic elements. Newtonian, power-law, and yield-stress fluid regimes arise on varying a ‘noise temperature’, x. Here we extend the model, to capture the idea that the…
Transport measurements of the two-dimensional electron gas (2DEG) at the LaAlO$_3$/SrTiO$_3$ interface have found a density of carriers much lower than expected from the "polar catastrophe" arguments. From a detail density-functional study, we suggest how this discrepancy may be reconciled. We find that electrons occu…
This is the final version of the author's diploma thesis written at the Humboldt University of Berlin in 1995. The topic is the flow of granular material in narrow vertical pipes, driven by the gravity, that is described by Langevin equations. Neglecting the interactions, we can solve the resulting Fokker-Planck equat…
Using molecular-dynamics simulation and finite-element modelling, we simulate nanoindentation into the three principal surfaces -- the (100), (110) and (111) surface -- of Cu and Al. In the elastic regime, the simulation data agree fairly well with the linear elastic theory of indentation into an elastically anisotrop…
Topological insulators are new states of quantum matter with surface states protected by the time-reversal symmetry. In this work, we perform first-principle electronic structure calculations for $Sb_2Te_3$, $Sb_2Se_3$, $Bi_2Te_3$ and $Bi_2Se_3$ crystals. Our calculations predict that $Sb_2Te_3$, $Bi_2Te_3$ and $Bi_2S…
We report the first synthesis of elongated penta-branched gold nanocrystals with a shape resembling that of a star fruit but with sharp ends by a seeding growth approach. Cetyltrimethylammonium bromide (CTAB) capping surfactant was used, and AgNO 3 was added to the last growth solution to promote the formation of the…
Polymeric micelles are supramolecular, core-shell nanoparticles that offer considerable advantages for cancer diagnosis and therapy. Their relatively small size (10-100 nm), ability to solubilize hydrophobic drugs as well as imaging agents, and improved pharmacokinetics provide a useful bioengineering platform for can…
Triazine-based polymer scaffolds with controllable porosity were prepared through a dynamic polymerization scheme based on a broad variety of aromatic nitriles, upon polytrimerization of the latter from ZnCl 2 salt melts at high temperatures. In the present study, the reaction parameters such as the temperature and mo…
Nanosized hydrogels (nanogels) have attracted considerable attention as multifunctional polymer-based drug delivery systems. Their versatility is demonstrated both in drug encapsulation and drug release. Nanogels can be designed to facilitate the encapsulation of diverse classes of bioactive compounds. With optimizati…
Zinc oxide quantum dots (ZnO QDs) are nanoparticles of purified powdered ZnO. These were evaluated for antimicrobial activity against Listeria monocytogenes, Salmonella Enteritidis, and Escherichia coli O157:H7. The ZnO QDs were utilized as a powder, bound in a polystyrene film (ZnO-PS), or suspended in a polyvinylpro…
Thin film transistors (TFTs) are now poised to revolutionize the display, sensor, and flexible electronics markets. However, there is a limited choice of channel materials compatible with low-temperature processing. This has inhibited the fabrication of high electrical performance TFTs. Single-walled carbon nanotubes…
Fluorescent carbon nanoparticles (CNPs) were synthesized by laser irradiation of a suspension of carbon powders in organic solvent. The surface modification on the CNPs was fulfilled simultaneously with the formation of the CNPs, and tunable light emission could be generated by selecting appropriate solvents. The orig…
Three new steroidal saponins, Vernoniosides S1 (1), Vernoniosides S2 (2) and Vernoniosides S3 (3) were isolated from the stem of Vernonia cumingian. Their chemical structures were elucidated on the basis of MS, NMR spectroscopic and chemical analysis. Complete assignment of (1)H and (13)C NMR spectroscopic data were a…
Insoluble porous solid, macrocyclic 22-membered ring, 1-oxa-6,9,12,15,18-pentaaza-2,22-disilacyclododocosane polysiloxane ligand system has been prepared by the reaction of a macro-silane agent with tetraethylorthosilicate. The macro-silane agent was prepared by the reaction of imino-bis(N-2-aminoethylacetamide) ligan…
Abstract X-ray powder diffraction (XRD) and magnetic measurements were performed in order to investigate the effect of Na+ ion substitution for Ca2+ ions on the crystallographic structure, the character of magnetic ordering, and the effect of transition temperature in La0.7Ca0.3−x NaxMnO3 manganites series (0 ⩽ × ⩽ 0.…
Photoemission electron microscopy (PEEM) is a unique surface-sensitive instrument capable of providing real-time images with high spatial resolution. While similar to the more common electron microscopies, scanning electron microscopy and transmission electron microscopy, the imaging technology relies on the photogene…
We study the transport properties of artificially structured n-type ZnO:Al thin films prepared by rf magnetron sputtering on glass substrates. The samples were patterned with an array of 4×4 and 8×8 μm2 holes. With decreasing hole size, the resistance of the samples increases. Filling the holes with Au or Al increases…
DFT calculations have been carried out on a series of unsymmetrical bisphthalocyanine lutetium complexes in which one of the ligands is substituted by 8 or 16 chlorine atoms. It is shown that their unpaired electron is predominantly localized on the non-substituted ligand. An orbital explanation is provided to rationa…
Abstract The imidazole derivatives functionalized single‐walled carbon nanotubes (SWNTs) were synthesized by a diazonium‐based reaction. We have designed and synthesized two imidazole derivatives to modify SWNTs. The resulting products were characterized by Fourier transform infrared (FT‐IR) spectroscopy, Raman spectr…