53 research outputs found
Creating Strategies: Designing Lessons for the Elementary Classroom
The relationship between reading skills and reading strategies is important to consider as teachers design individual strategy lessons to support bigger concepts or skills that elementary students need to apply. This article highlights three reading strategy lessons that were designed and implemented by preservice teachers to support students in the elementary classroom. The reading strategies supported the skills of communication, summarizing, and reading comprehension. The lessons were effectively planned and executed because they connected to the students’ lives and interests, facilitated communication, and focused on the lesson objective
Learning to Adapt: Redesigning ELA Instruction While Student Teaching During COVID-19
Preservice teachers who were student teaching in the Spring of 2020 were faced with unprecedented challenges, however, they were also presented with many learning opportunities. This article considers the perspectives of the newest members of the teaching profession and how they adapted ELA instruction during COVID-19
Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model
We employ two Tight-Binding (TB) approaches to study the electronic structure
and hole or electron transfer in B-DNA monomer polymers and dimer polymers made
up of monomers (base pairs): (I) at the base-pair level, using the on-site
energies of base pairs and the hopping integrals between successive base pairs,
i.e., a wire model and (II) at the single-base level, using the on-site
energies of the bases and the hopping integrals between neighboring bases,
i.e., an \textit{extended} ladder model since we also include diagonal
hoppings. We solve a system of ("matrix dimension") coupled equations [(I)
= , (II) = ] for the time-independent problem, and a system of
coupled order differential equations for the time-dependent
problem. We study the HOMO and the LUMO eigenspectra, the occupation
probabilities, the Density of States (DOS) and the HOMO-LUMO gap as well as the
mean over time probabilities to find the carrier at each site [(I) base pair or
(II) base)], the Fourier spectra, which reflect the frequency content of charge
transfer (CT) and the pure mean transfer rates from a certain site to another.
The two TB approaches give coherent, complementary aspects of electronic
properties and charge transfer in B-DNA monomer polymers and dimer polymers.Comment: 20 pages, 23 figure
Origin of the large dispersion of magnetic properties in nanostructured oxides: FexO/Fe3O4 nanoparticles as a case study
The intimate relationship between stoichiometry and physicochemical properties in transition-metal oxides makes them appealing as tunable materials. These features become exacerbated when dealing with nanostructures. However, due to the complexity of nanoscale materials, establishing a distinct relationship between structure-morphology and functionalities is often complicated. In this regard, in the FexO/Fe3O4 system a largely unexplained broad dispersion of magnetic properties has been observed. Here we show, thanks to a comprehensive multi-technique approach, a clear correlation between the magneto-structural properties in large (45 nm) and small (9 nm) FexO/Fe3O4 core/shell nanoparticles that can explain the spread of magnetic behaviors. The results reveal that while the FexO core in the large nanoparticles is antiferromagnetic and has bulk-like stoichiometry and unit-cell parameters, the FexO core in the small particles is highly non-stoichiometric and strained, displaying no significant antiferromagnetism. These results highlight the importance of ample characterization to fully understand the properties of nanostructured metal oxides
Hole transfer in open carbynes
We investigate hole transfer in open carbynes, i.e., carbon atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of N carbon atoms. We use the functional B3LYP and the basis sets 3-21G, 6-31G*, cc-pVDZ, cc-pVTZ, cc-pVQZ. We also utilize a few Tight-Binding (TB) wire models, a very simple model with all sites equivalent and transfer integrals given by the Harrison ppp expression (TBI) as well as a model with modified initial and final sites (TBImod) to take into account the presence of one or two or three hydrogen atoms at the edge sites. To achieve similar site occupations in cumulenes with those obtained by converged RT-TDDFT, TBImod is sufficient. However, to achieve similar frequency content of charge and dipole moment oscillations and similar coherent transfer rates, the TBImod transfer integrals have to be multiplied by a factor of four (TBImodt4times). An explanation for this is given. Full geometry optimization at the B3LYP/6-31G level of theory shows that in cumulenes bond length alternation (BLA) is not strictly zero and is not constant, although it is symmetrical relative to the molecule center. BLA in cumulenic cases is much smaller than in polyynic cases, so, although not strictly, the separation to cumulenes and polyynes, approximately, holds. Vibrational analysis confirms that for N even all cumulenes with coplanar methylene end groups are stable, for N odd all cumulenes with perpendicular methylene end groups are stable, and the number of hydrogen atoms at the end groups is clearly seen in all cumulenic and polyynic cases. We calculate and discuss the Density Functional Theory (DFT) ground state energy of neutral molecules, the CDFT (Constrained DFT) "ground state energy" of molecules with a hole at one end group, energy spectra, density of states, energy gap, charge and dipole moment oscillations, mean over time probabilities to find the hole at each site, coherent transfer rates, and frequency content, in general. We also compare RT-TDDFT with TB results. © 2020 by the authors
Hole Transfer in Cumulenic and Polyynic Carbynes
We study hole transfer in open cumulenic and polyynic nanowires made of N carbon atoms, using real-time time-dependent density functional theory (RT-TDDFT) and tight-binding (TB) wire models. For RT-TDDFT, we mainly use functional B3LYP and basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ, obtaining clear convergence; cc-pVTZ is the smallest basis set of sufficient quality; cc-pVQZ is better with a higher computational cost. For TB, we use a simplistic wire model where all sites are equivalent (TBI) and models with modified initial and final sites, mimicking the existence of one or two or three hydrogens at edge sites (TBImod, TBImodt4times). We compare the ground state energy, EGS, obtained by density functional theory (DFT) for cumulenic molecules with coplanar (co) or perpendicular (pe) methylene end groups as well as polyynic molecules starting with short (sl) or with long (ls) C-C bonds. For odd N, cumulenic pe molecules have lower EGS than cumulenic co molecules, that are probably transition states. We examine energy spectra, density of states, energy gap, charge oscillations, mean over time probabilities to find the hole at each site, coherent transfer rates, electric dipole moment, and frequency content. DFT shows that due to the impact of end groups, there exists a cumulenic energy gap, smaller than the polyynic one. TBI and TBImod reproduce approximately the magnitude of the energy gap in the polyynic case at the limit of large N. TBImod is capable of predicting the same site occupations with the nicely converged RT-TDDFT ones for the cumulenic case. However, charge and dipole moment oscillations as well as transfer rates by RT-TDDFT are approximately four times faster than those by TBImod. The site occupations of polyynic sl and of polyynic ls molecules are modified relative to cumulenic molecules; the trends can be explained qualitatively. © 2020 American Chemical Society
- …