Materials Literature
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The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO(3) and KNbO(3) are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rot…
Molecular magnets Cu(hfac)(2)L(R) represent a new type of photoswitchable materials based on exchange-coupled clusters of copper(II) with stable nitroxide radicals. It was found recently that the photoinduced spin state of these compounds is metastable on the time scale of hours at cryogenic temperatures, similar to t…
Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CS x ) was studied by DFT simulations during synthetic growth with C m S n ( m, n ≤ 2). The energetic and…
Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Peer Review Share Icon Share Twitter Facebook Reddit LinkedIn Tools Icon Tools Reprints and Permissions Cite Icon Cite Search Site Citation Martin Maldovan; Transition between ballistic and diffusive heat transport regimes in silicon mat…
The deposition by atomic vapor deposition of highly c-axis-oriented Aurivillius phase Bi5Ti3FeO15 (BTFO) thin films on (100) Si substrates is reported. Partially crystallized BTFO films with c-axis perpendicular to the substrate surface were first deposited at 610 °C (8% excess Bi), and subsequently annealed at 820 °C…
A hybrid surface consisting of an array of hydrophobic and hydrophilic sites was designed and fabricated in an effort to better understand the effects of microscale surface features and chemistry on wettability. A model based on energy minimization was developed to design and predict the wettability of hybrid surfaces…
The electrical properties of WS2 nanotubes (NTs) were studied through measuring 59 devices. Important electrical parameters, such as the carrier concentration, mobility, and effective barrier height at the contacts, were obtained through fitting experimental non-linear I-V curves using a metal-semiconductor-metal mode…
Phase transitions between carbon allotropes are calculated using the generalized solid-state nudged elastic band method. We find a new reaction mechanism between graphite and diamond with nucleation characteristics that has a lower activation energy than the concerted mechanism. The calculated barrier from graphite to…
Dense packings of hard particles have important applications in many fields, including condensed matter physics, discrete geometry, and cell biology. In this paper, we employ a stochastic search implementation of the Torquato-Jiao adaptive-shrinking-cell (ASC) optimization scheme [Nature (London) 460, 876 (2009)] to f…
Pt-nanoparticles-laden graphene (GR) crumples were directly synthesized from a colloidal mixture of aqueous chloroplatinic acid (H2PtCl6) and graphene oxide (GO) sheets via aerosol spray pyrolysis (ASP). Effects of Pt content in the Pt/GR composite and temperature of heating zone on the particle morphology, diffractio…
Using calculations from first principles and the Landauer approach for phonon transport, we study the Kapitza resistance in selected multilayer graphene/dielectric heterojunctions (hexagonal BN and wurtzite SiC) and demonstrate (i) the resistance variability (∼50−700×10−10 m2K/W) induced by vertical coupling, dimensio…
ZnO thin films were grown on sapphire (0001) substrates by pulsed-laser deposition at 700 °C. 70 keV N+ ion implantation was performed under various temperatures and fluences in the range of 300−460 °C and 3.0×1014−1.2×1015 cm−2, respectively. Hall measurements indicate that the ZnO films implanted at 460 °C are p-typ…
In this paper chemical modification of a poly(vinylidene fluoride) surface by extreme ultraviolet (EUV) irradiation in a presence of ionized nitrogen was demonstrated for the first time. Nitrogen gas, injected into an interaction region, was ionized and excited by the EUV radiation from a laser-plasma source. The ioni…
Abstract The defect structures for Gd‐ and La‐doping on the A‐site of BaTiO3 with the creation of Ti vacancies are reported. The rare‐earth cations cluster together around the vacancy. The local relaxations caused by the defect cluster lead to distortion and tilting of nearby TiO6 octahedra and this is responsible for…
Resonance frequencies of small sessile liquid drops (1-20 μL) were estimated from the power spectra of their height fluctuations after subjecting them to white noise vibration. Various resonance modes could be identified with this method as a function of the mass of the drop. Studies with water drops on such supports…
The facile preparation of high-purity carbon nanofibers (CNFs) remains challenging due to the high complexity and low controllability in reaction. A novel approach using gas-induced formation of Cu crystals to control the growth of CNFs is developed in this study. By adjusting the atmospheric composition, controllable…
Polystyrene (PS) that has been exposed to ultraviolet light (UV) undergoes partial dehydrogenation of the alkane polymer backbone which increases its surface energy. Exploiting this photochemistry, we exposed polystyrene films to UV light using a photomask to induce a patterned photochemical reaction producing regions…
The anti-inflammatory drug, aspirin, was loaded into three zeolite HY hosts with silica to alumina ratios (SiO 2 /Al 2 O 3 ) of 5, 30, and 60. The aspirin loading in the zeolite HY samples as measured by thermogravimetric analysis decreased from 106, to 78, to 69 mg aspirin/g zeolite with increasing SiO 2 /Al 2 O 3 .…
Structural models of sodium borosilicate glasses were prepared by means of molecular dynamics (MD) technique using pair potentials over a wide compositional range. The local structures around B, O, and Si obtained from the structural models were compared with experimental (11)B NMR, (17)O NMR, and (29)Si NMR data. It…
We studied chemical doping of trans- and cis-azobenzene on graphene by Raman spectroscopy. It was found that the molecule induces hole-doping in graphene through charge transfer. Moreover, the doping level in graphene can be reversibly modulated by a photocontrolled molecular conformation change. As trans-azobenzene i…