Comment on "Self-Purification in Semiconductor Nanocrystals"

In a recent Letter [PRL 96, 226802 (2006)], Dalpian and Chelikowsky claimed that formation energies of Mn impurities in CdSe nanocrystals increase as the size of the nanocrystal decreases, and argued that this size dependence leads to "self-purification" of small nanocrystals. They presented density-functional-theory (DFT) calculations showing a strong size dependence for Mn impurity formation energies, and proposed a general explanation. In this Comment we show that several different DFT codes, pseudopotentials, and exchange-correlation functionals give a markedly different result: We find no such size dependence. More generally, we argue that formation energies are not relevant to substitutional doping in most colloidally grown nanocrystals.Comment: 1 page, 1 figur

Linear response of a grafted semiflexible polymer to a uniform force field

We use the worm-like chain model to analytically calculate the linear response of a grafted semiflexible polymer to a uniform force field. The result is a function of the bending stiffness, the temperature, the total contour length, and the orientation of the field with respect to that of the grafted end. We also study the linear response of a worm-like chain with a periodic alternating sequence of positive and negative charges. This can be considered as a model for a polyampholyte with intrinsic bending siffness and negligible intramolecular interactions. We show how the finite intrinsic persistence length affects the linear response to the external field.Comment: 6 pages, 3 figure

Diffuse Neutron Scattering Study of Relaxor Ferroelectric (1-x)Pb(Zn1/3Nb2/3)O3-xPbTiO3(PZN-xPT)

Diffuse neutron scattering is a valuable tool to obtain information about the size and orientation of the polar nanoregions that are a characteristic feature of relaxor ferroelectrics. In this paper, we present new diffuse scattering results obtained on Pb(Zn1/3Nb2/3)O3 (PZN for short) and (1-x)Pb(Zn1/3Nb2/3)O3-xPbTiO3(PZN-xPT)single crystals (with x=4.5 and 9%), around various Bragg reflections and along three symmetry directions in the [100]-[011] zone. Diffuse scattering is observed around reflections with mixed indices, (100), (011) and (300), and along transverse and diagonal directions only. No diffuse scattering is found in longitudinal scans. The diffuse scattering peaks can be fitted well with a Lorentzian function, from which a correlation length is extracted. The correlation length increases with decreasing temperatures down to the transition at Tc, first following a Curie-Weiss law, then departing from it and becoming flat at very low temperatures. These results are interpreted in terms of three temperature regions: 1) dynamic polarization fluctuations (i.e. with a finite lifetime) at high temperatures, 2) static polarization reorientations (condensation of polar nanoregions) that can still reorient as a unit (relaxor behavior) at intermediate temperatures and 3) orientational freezing of the polar nanoregions with random strain fields in pure PZN or a structural phase transition in PZN-xPT at low temperatures. The addition of PT leads to a broadening of the diffuse scattering along the diagonal ([111]) relative to the transverse ([100]) direction, indicating a change in the orientation of the polar regions. Also, with the addition of PT, the polar nanoregions condense at a higher temperature above Tc.Comment: AIP 6x9 style files, 9 pages, 5 figures, Conference-Fundamental Physics of Ferroelectrics 200

Overdamped Stress Relaxation in Buckled Rods

We present a comprehensive theoretical analysis of the stress relaxation in a multiply but weakly buckled incompressible rod in a viscous solvent. In the bulk two interesting regimes of generic self--similar intermediate asymptotics are distinguished, which give rise to two classes of approximate and exact power--law solutions, respectively. For the case of open boundary conditions the corresponding non--trivial boundary--layer scenarios are derived by a multiple--scale perturbation (``adiabatic'') method. Our results compare well with -- and provide the theoretical explanation for -- previous results from numerical simulations, and they suggest new directions for further fruitful numerical and experimental investigations.Comment: 20 pages, 12 figure

Chemotaxonomic comparison of the seed ferns Odontopteris cantabrica and Odontopteris schlotheimii, Middle Pennsylvanian Sydney Coalfield, Canada

We present the first comparative spectrochemical data in the study history of Odontopteris schlotheimii Brongniart, 1828–1831 and Odontopteris cantabrica Wagner, 1969. These fossils co-occur in the shaley roof of the Lloyd Cove seam (Ro% = 0.65; Sydney Coalfield, Canada). Fourier transform-infrared spectra show that the sampled pinnules of both species are preserved as fossilized-cuticles. They are prominently aliphatic with distinct methylene and methyl peaks (at 2922 cm–1 and 2852 cm–1); with relatively high contents of carbonyl groups (peaks at 1700 cm–1) that indicate a high degree of molecular cross linking; and with smaller amounts of aromatics (peaks at 820 cm–1 and 750 cm–1) with a low condensation degree of benzene rings. No differences among respective pinnules are inferred from the 3D chemometric model and associate significance tests by the analysis of variance (α = 0.05). At the same time, this method provides new, chemical parameters that, in conjunction with morphological features, could be used to efficiently distinguish species.Fil: D`angelo, José Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales. Provincia de Mendoza. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales. Universidad Nacional de Cuyo. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales; Argentina. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Cape Breton University; CanadáFil: Zodrow, Erwin L.. Cape Breton University; Canad

Stiff Polymers, Foams and Fiber Networks

We study the elasticity of fibrous materials composed of generalized stiff polymers. It is shown that in contrast to cellular foam-like structures affine strain fields are generically unstable. Instead, a subtle interplay between the architecture of the network and the elastic properties of its building blocks leads to intriguing mechanical properties with intermediate asymptotic scaling regimes. We present exhaustive numerical studies based on a finite element method complemented by scaling arguments.Comment: 4 pages, 5 figure

Conformations of confined biopolymers

Nanoscale and microscale confinement of biopolymers naturally occurs in cells and has been recently achieved in artificial structures designed for nanotechnological applications. Here, we present an extensive theoretical investigation of the conformations and shape of a biopolymer with varying stiffness confined to a narrow channel. Combining scaling arguments, analytical calculations, and Monte Carlo simulations, we identify various scaling regimes where master curves quantify the functional dependence of the polymer conformations on the chain stiffness and strength of confinement.Comment: 5 pages, 4 figures, minor correction

Fluctuation-Dissipation Theorem for the Microcanonical Ensemble

A derivation of the Fluctuation-Dissipation Theorem for the microcanonical ensemble is presented using linear response theory. The theorem is stated as a relation between the frequency spectra of the symmetric correlation and response functions. When the system is not in the thermodinamic limit, this result can be viewed as an extension of the fluctuation-dissipation relations to a situation where dynamical fluctuations determine the response. Therefore, the relation presented here between equilibrium fluctuations and response can have a very different physical nature from the usual one in the canonical ensemble. These considerations imply that the Fluctuation-Dissipation Theorem is not restricted to the context of thermal equilibrium, where it is usually derived. Dispersion relations and sum rules are also obtained and discussed in the present case. Although analogous to the Kramers-Kronig relations, they are not related to the frequency spectrum but to the energy dependence of the response function.Comment: 15 pages, v3: final version, new text added, new reference

Important role of alkali atoms in A4C60

We show that hopping via the alkali atoms plays an important role for the t1u band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is broadened by more than 40 % by the presence of the alkali atoms. The difference between A4C60 and A3C60 is in particular due to the less symmetric location of the alkali atoms in A4C60.Comment: 5 pages, revtex, 2 figures, submitted to Phys. Rev. B more information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene