Mass-spectrometric study of molecular and ionic sublimation of gadolinium and terbium tribromides in Knudsen and Langmuir modes

Molecular and ionic sublimation of gadolinium and terbium tribromides in Knudsen and Langmuire modes was studied by the method of high-temperature mass-spectrometry. On the basis of obtained enthalpies of sublimation and ion-molecule reactions the enthalpies of formation of LnBr3 and Ln2Br6 molecules and LnBr4− and Ln2Br7− negative ions were determined. For the first time the electron work function for crystals of the studied tribromides was calculate

Detecting bivariate outliers on the basis of normalizing transformations for non-Gaussian data

The statistical technique for detecting outliers in bivariate non-Gaussian data on the basis of normalizing transformations, prediction ellipse and a test statistic (TS) for the Mahalanobis squared distance (MSD), which has an approximate F distribution, is proposed. Application of the technique is considered for detecting outliers in two bivariate non-Gaussian data sets: the first, actual effort (hours) and size (adjusted function points) from 145 maintenance and development projects, the second, effort (hours) and mass (tonnes) of designed the section of the ship from 188 designs of sections

Detecting bivariate outliers on the basis of normalizing transformations for non-Gaussian data

The statistical technique for detecting outliers in bivariate non-Gaussian data on the basis of normalizing transformations, prediction ellipse and a test statistic (TS) for the Mahalanobis squared distance (MSD), which has an approximate F distribution, is proposed. Application of the technique is considered for detecting outliers in two bivariate non-Gaussian data sets: the first, actual effort (hours) and size (adjusted function points) from 145 maintenance and development projects, the second, effort (hours) and mass (tonnes) of designed the section of the ship from 188 designs of sections

Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes

The small mass and atomic-scale thickness of graphene membranes make them highly suitable for nanoelectromechanical devices such as e.g. mass sensors, high frequency resonators or memory elements. Although only atomically thick, many of the mechanical properties of graphene membranes can be described by classical continuum mechanics. An important parameter for predicting the performance and linearity of graphene nanoelectromechanical devices as well as for describing ripple formation and other properties such as electron scattering mechanisms, is the bending rigidity, {\kappa}. In spite of the importance of this parameter it has so far only been estimated indirectly for monolayer graphene from the phonon spectrum of graphite, estimated from AFM measurements or predicted from ab initio calculations or bond-order potential models. Here, we employ a new approach to the experimental determination of {\kappa} by exploiting the snap-through instability in pre-buckled graphene membranes. We demonstrate the reproducible fabrication of convex buckled graphene membranes by controlling the thermal stress during the fabrication procedure and show the abrupt switching from convex to concave geometry that occurs when electrostatic pressure is applied via an underlying gate electrode. The bending rigidity of bilayer graphene membranes under ambient conditions was determined to be $35.5^{+20}_{-15}$ eV. Monolayers have significantly lower {\kappa} than bilayers

Single- and multi-walled carbon nanotubes viewed as elastic tubes with Young's moduli dependent on layer number

The complete energy expression of a deformed single-walled carbon nanotube (SWNT) is derived in the continuum limit from the local density approximation model proposed by Lenosky {\it et al.} \lbrack Nature (London) {\bf 355}, 333 (1992)\rbrack and shows to be content with the classic shell theory by which the Young's modulus, the Poisson ratio and the effective wall thickness of SWNTs are obtained as $Y=4.70$TPa, $\nu=0.34$, $h=0.75{\rm \AA}$, respectively. The elasticity of a multi-walled carbon nanotube (MWNT) is investigated as the combination of the above SWNTs of layer distance $d=3.4 {\rm \AA}$ and the Young's modulus of the MWNT is found to be an apparent function of the number of layers, $N$, varying from 4.70TPa to 1.04TPa for N=1 to $\infty$.Comment: 4 pages, 1 figur

Structure-Sensitive Mechanism of Nanographene Failure

The response of a nanographene sheet to external stresses is considered in terms of a mechanochemical reaction. The quantum chemical realization of the approach is based on a coordinate-of-reaction concept for the purpose of introducing a mechanochemical internal coordinate (MIC) that specifies a deformational mode. The related force of response is calculated as the energy gradient along the MIC, while the atomic configuration is optimized over all of the other coordinates under the MIC constant-pitch elongation. The approach is applied to the benzene molecule and (5, 5) nanographene. A drastic anisotropy in the microscopic behavior of both objects under elongation along a MIC has been observed when the MIC is oriented either along or normally to the C-C bonds chain. Both the anisotropy and high stiffness of the nanographene originate at the response of the benzenoid unit to stress.Comment: 19 pages, 7 figures 1 tabl

Study of Molecular and Ionic Vapor Composition over CeI3 by Knudsen Effusion Mass Spectrometry

The molecular and ionic composition of vapor over cerium triiodide was studied by Knudsen effusion mass spectrometry. In the saturated vapor over CeI3 the monomer, dimer, and trimer molecules and the negative ions I−, CeI4−, and Ce2I7− were identified in the temperature range of 753–994 K. The partial pressures of CeI3, Ce2 I6, and Ce3I9 were determined and the enthalpies of sublimation, Δ

Topological mechanochemistry of graphene

In view of a formal topology, two common terms, namely, connectivity and adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature is the most sensitive point of the inherent topology of the species so that such external action as mechanical deformation should obviously change it and result in particular topological effects. The current paper describes the effects caused by uniaxial tension of a graphene molecule in due course of a mechanochemical reaction. Basing on the molecular theory of graphene, the effects are attributed to both mechanical loading and chemical modification of edge atoms of the molecule. The mechanical behavior is shown to be not only highly anisotropic with respect to the direction of the load application, but greatly dependent on the chemical modification of the molecule edge atoms thus revealing topological character of the graphene deformation.Comment: 9 pages, 10 figures, 1 table. arXiv admin note: text overlap with arXiv:1301.094

Numerical atomic orbitals for linear scaling

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic and metallic. Satisfactory convergence (deviations significantly smaller than the accuracy of the underlying theory) is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.Comment: 9 pages with 2 encapsulated postscript figures, submitted to Phys. Rev.