A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons

Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings. First, we demonstrate that complete, elongated, and stable MACCs with fracture strains exceeding 100% can be formed from both ultranarrow armchair and zigzag GNRs. Second, we demonstrate that the deformation processes leading to the MACCs have strong chirality dependence. Specifically, armchair GNRs first form DNA-like chains, then develop into monatomic chains by passing through an intermediate configuration in which monatomic chain sections are separated by two-atom attachments. In contrast, zigzag GNRs form rope-ladder-like chains through a process in which the carbon hexagons are first elongated into rectangles; these rectangles eventually coalesce into monatomic chains through a novel triangle-pentagon deformation structure under further tensile deformation. Finally, we show that the width of GNRs plays an important role in the formation of MACCs, and that the ultranarrow GNRs facilitate the formation of full MACCs. The present work should be of considerable interest due to the experimentally demonstrated feasibility of using narrow GNRs to fabricate novel nanoelectronic components based upon monatomic chains of carbon atoms.Comment: 11 pages, 6 figures, Nanotechnology accepted versio

Long-range, critical-point dynamics in oil field flow rate data

Earthquake triggering data exhibit long-range spatio-temporal correlations of the power-law form C(l) ∼ l−α and anomalously-slow temporal diffusion of the mean triggering distance of the form: 〈l〉 ∼ tH, with H < 0.5. We examine spatio-temporal correlations in subsurface effective stress state caused by fluid injection and extraction at well sites in a hydrocarbon reservoir using a multivariate statistical regression model, and observe long-range correlations in flow rate that cannot be caused by Darcy flow alone. Significantly-correlated well pairs align with the directions of incipient horizontal-displacement tensile and shear failure in the present-day stress field, while the contours of the first principal component of the regression matrix closely follow the macroscopic fault pattern in the main producing horizon. The correlation function for well pairs has a power-law form with α ≈ 0.5, and the mean correlation distance increases with H ≈ 0.33, implying a similar critical-point response to perturbations in effective stress as the earthquake data

Changing times in England: the influence on geography teachers’ professional practice

School geography in England has been characterised as a pendulum swinging between policies that emphasise curriculum and pedagogy alternately. In this paper, I illustrate the influence of these shifts on geography teacher's professional practice, by drawing on three “moments” from my experience as a student, teacher and teacher educator. Barnett's description of teacher professionalism as a continuous project of “being” illuminates how geography teachers can adapt to competing influences. It reflects teacher professionalism as an unfinished project, which is responsive, but not beholden, to shifting trends, and is informed by how teachers frame and enact policies. I argue that recognising these contextual factors is key to supporting geography teachers in “being” geography education professionals. As education becomes increasingly competitive on a global scale, individual governments are looking internationally for “solutions” to improve educational rankings. In this climate, the future of geography education will rest on how teachers react locally to international trends. Geography teacher educators can support this process by continuing to inform the field through meaningful geography education research, in particular in making the contextual factors of their research explicit. This can be supported through continued successful international collaboration in geography education research

First principles study of the origin and nature of ferromagnetism in (Ga,Mn)As

The properties of diluted Ga$_{1-x}$Mn$_x$As are calculated for a wide range of Mn concentrations within the local spin density approximation of density functional theory. M\"ulliken population analyses and orbital-resolved densities of states show that the configuration of Mn in GaAs is compatible with either 3d$^5$ or 3d$^6$, however the occupation is not integer due to the large $p$-$d$ hybridization between the Mn $d$ states and the valence band of GaAs. The spin splitting of the conduction band of GaAs has a mean field-like linear variation with the Mn concentration and indicates ferromagnetic coupling with the Mn ions. In contrast the valence band is antiferromagnetically coupled with the Mn impurities and the spin splitting is not linearly dependent on the Mn concentration. This suggests that the mean field approximation breaks down in the case of Mn-doped GaAs and corrections due to multiple scattering must be considered. We calculate these corrections within a simple free electron model and find good agreement with our {\it ab initio} results if a large exchange constant ($N\beta=-4.5$eV) is assumed.Comment: 15 pages, 14 figure

Second harmonic generation in SiC polytypes

LMTO calculations are presented for the frequency dependent second harmonic generation (SHG) in the polytypes 2H, 4H, 6H, 15R and 3C of SiC. All independent tensor components are calculated. The spectral features and the ratios of the 333 to 311 tensorial components are studied as a function of the degree of hexagonality. The relationship to the linear optical response and the underlying band structure are investigated. SHG is suggested to be a sensitive tool for investigating the near band edge interband excitations.Comment: 12 pages, 10 figure

Effects of thermal fluctuation and the receptor-receptor interaction in bacterial chemotactic signalling and adaptation

Bacterial chemotaxis is controlled by the conformational changes of the receptors, in response to the change of the ambient chemical concentration. In a statistical mechanical approach, the signalling due to the conformational changes is a thermodynamic average quantity, dependent on the temperature and the total energy of the system, including both ligand-receptor interaction and receptor-receptor interaction. This physical theory suggests to biology a new understanding of cooperation in ligand binding and receptor signalling problems. How much experimental support of this approach can be obtained from the currently available data? What are the parameter values? What is the practical information for experiments? Here we make comparisons between the theory and recent experimental results. Although currently comparisons can only be semi-quantitative or qualitative, consistency is clearly shown. The theory also helps to sort a variety of data.Comment: 26 pages, revtex. Journal version. Analysis on another set of data on adaptation time is adde

Metallo-dielectric diamond and zinc-blende photonic crystals

It is shown that small inclusions of a low absorbing metal can have a dramatic effect on the photonic band structure. In the case of diamond and zinc-blende photonic crystals, several complete photonic band gaps (CPBG's) can open in the spectrum, between the 2nd-3rd, 5th-6th, and 8th-9th bands. Unlike in the purely dielectric case, in the presence of small inclusions of a low absorbing metal the largest CPBG for a moderate dielectric constant (epsilon<=10) turns out to be the 2nd-3rd CPBG. The 2nd-3rd CPBG is the most important CPBG, because it is the most stable against disorder. For a diamond and zinc-blende structure of nonoverlapping dielectric and metallo-dielectric spheres, a CPBG begins to decrease with an increasing dielectric contrast roughly at the point where another CPBG starts to open--a kind of gap competition. A CPBG can even shrink to zero when the dielectric contrast increases further. Metal inclusions have the biggest effect for the dielectric constant 2<=epsilon<=12, which is a typical dielectric constant at near infrared and in the visible for many materials, including semiconductors and polymers. It is shown that one can create a sizeable and robust 2nd-3rd CPBG at near infrared and visible wavelengths even for a photonic crystal which is composed of more than 97% low refractive index materials (n<=1.45, i.e., that of silica glass or a polymer). These findings open the door for any semiconductor and polymer material to be used as genuine building blocks for the creation of photonic crystals with a CPBG and significantly increase the possibilities for experimentalists to realize a sizeable and robust CPBG in the near infrared and in the visible. One possibility is a construction method using optical tweezers, which is analyzed here.Comment: 25 pp, 23 figs, RevTex, to appear in Phys Rev B. For more information look at http://www.amolf.nl/research/photonic_materials_theory/moroz/moroz.htm

Li2SnO3 as a Cathode Material for Lithium-ion Batteries:Defects, Lithium Ion Diffusion and Dopants

Tin-based oxide Li2SnO3 has attracted considerable interest as a promising cathode material for potential use in rechargeable lithium batteries due to its high- capacity. Static atomistic scale simulations are employed to provide insights into the defect chemistry, doping behaviour and lithium diffusion paths in Li2SnO3. The most favourable intrinsic defect type is Li Frenkel (0.75 eV/defect). The formation of anti-site defect, in which Li and Sn ions exchange their positions is 0.78 eV/defect, very close to the Li Frenkel. The present calculations confirm the cation intermixing found experimentally in Li2SnO3. Long range lithium diffusion paths via vacancy mechanisms were examined and it is confirmed that the lowest activation energy migration path is along the c-axis plane with the overall activation energy of 0.61 eV. Subvalent doping by Al on the Sn site is energetically favourable and is proposed to be an efficient way to increase the Li content in Li2SnO3. The electronic structure calculations show that the introduction of Al will not introduce levels in the band gap

Fostering Expertise, Confidence, and Passion in Writing Education: How a Common Sense, Nonbinary Education Policy May Serve to Enrich Teachers’ Writing Lives, Shrink the Divide Between Literacy Educators, and Finally Improve Literacy Among New York City Students

I examine the ongoing youth literacy crisis in New York City and, along with it, two long-standing, opposing education policies—progressive and traditional—that have sought to address it. I argue that resisting dogmatic adherence to one or the other of these approaches, coupled with teacher-centered professional development opportunities that emphasize educators’ reconnection to the personal experience of writing, will improve classroom writing education goals. Over the course of a decade and a half, I co-designed a new educational framework that combines and elaborates upon the strengths of both approaches; over the past year, I co-designed a teacher-centered professional development opportunity for New York City public school teachers that allows them the space to apply that framework to their own writing and, ultimately, grow as both writers and writing educators. Inspired by John Kingdon’s open policy window theory, as a new administration took office in the city in 2022, I researched and connected with old and new contacts that lead a like-minded policy community within the Department of Education in order to implement and test this professional development project. In this paper, I imagine a city in which all writing teachers have access to joyful, teacher-centered writing workshops of their own, and the potential impacts this would have on youth; I suggest that building bridges between educators and writing experts, between progressive and traditional educators, and from high- to low-performing schools, may improve literacy education for public school youth in New York City