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showing 10 items of 15079 documents
TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters
2014
The optical absorption spectra of atomistic model structures for experimentally isolated all-gold Au144(SR)60 and intermetallic Au84Ag60(SR)60 clusters are systematically analyzed from linear-response time-dependent density functional theory (LR-TDDFT) and time-dependent density functional perturbation theory (TD-DFPT) calculations. The computed spectra, utilizing the atomistic model for Au144(SR)60 published by us in 2009, reproduce closely the experimental observations for corresponding isolated compounds, reported previously by Kumara and Dass in 2011. A collective dipole oscillation within the metal cores of the all-gold and intermetallic clusters is formed as response to light in the v…
Molecule-like photodynamics of Au102(pMBA)44 nanocluster.
2015
Photophysical properties of a water-soluble cluster Au102(pMBA)44 (pMBA = para-mercaptobenzoic acid) are studied by ultrafast time-resolved mid-IR spectroscopy and density functional theory calculations in order to distinguish between molecular and metallic behavior. In the mid-IR transient absorption studies, visible or near-infrared light is used to electronically excite the sample, and the subsequent relaxation is monitored by studying the transient absorption of a vibrational mode in the ligands. Based on these studies, a complete picture of energy relaxation dynamics is obtained: (1) 0.5-1.5 ps electronic relaxation, (2) 6.8 ps vibrational cooling, (3) intersystem crossing from the low…
Optical Properties of Monolayer-Protected Aluminum Clusters: Time-Dependent Density Functional Theory Study
2015
We examine the electronic and optical properties of experimentally known monolayer-protected aluminum clusters Al4(C5H5)4, Al50(C5Me5)12, and Al69(N(SiMe3)2)183– using time-dependent density functional theory. By comparing Al4(C5H5)4 and the theoretical Al4(N(SiMe3)2)4 cluster, we observe significant changes in the optical absorption spectra caused by different hybridization between metal core and ligands. Using these initial observations, we explain the calculated spectra of Al50(C5Me5)12 and Al69(N(SiMe3)2)183–. Al50(C5Me5)12 shows a structured spectrum with clear regions of low-intensity core-to-core transitions followed by high-intensity ligand-to-core transitions due to its high symmet…
The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster
2015
We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…
Curvelet-based method for orientation estimation of particles from optical images
2014
A method based on the curvelet transform is introduced to estimate the orientation distribution from two-dimensional images of small anisotropic particles. Orientation of fibers in paper is considered as a particular application of the method. Theoretical aspects of the suitability of this method are discussed and its efficiency is demonstrated with simulated and real images of fibrous systems. Comparison is made with two traditionally used methods of orientation analysis, and the new curvelet-based method is shown to perform better than these tradi- tional methods. © The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of th…
Swelling of cellulose fibres in composite materials: Constraint effects of the surrounding matrix
2013
Swelling of cellulose fibres in composite materials : Constraint effects of the surrounding matrix
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Estimating Regional Input Coefficients and Multipliers: The Use of FLQ is Not a Gamble
2014
Flegg A. T. and Tohmo T. Estimating regional input coefficients and multipliers: the use of FLQ is not a gamble, Regional Studies. This paper re-examines the Finnish evidence presented by Lehtonen and Tykkylainen on the use of location quotients (LQs) in estimating regional input coefficients and multipliers. They argue that the choice of an LQ-based method is a gamble and that there is no single method that can be recommended for general use. It is contended here that this evidence is erroneous and that the FLQ (Flegg's location quotient) yields results far superior to those from competing formulae, so it should provide a satisfactory way of generating an initial set of input coefficients.…
Accelerating the Americanization of Management Education
2015
The Journal of Management Inquiry astutely predicted in 2004 that the Americanization of business education would not just continue but increase. Ten years later, it is arguable that the acceleration of the Americanization of management education has exceeded all expectations. To theoretically build toward understanding how and why the American business education model has been adopted to different extents, this comparative study builds on the institutional logics perspective, arguing that different institutional logics can potentially explain the various forms and patterns of Americanization and how they are manifested in the world’s business schools.
How news affect the trading behavior of different categories of investors in a financial market
2015
We investigate the trading behavior of a large set of single investors trading the highly liquid Nokia stock over the period 2003-2008 with the aim of determining the relative role of endogenous and exogenous factors that may affect their behavior. As endogenous factors we consider returns and volatility, whereas the exogenous factors we use are the total daily number of news and a semantic variable based on a sentiment analysis of news. Linear regression and partial correlation analysis of data show that different categories of investors are differently correlated to these factors. Governmental and non profit organizations are weakly sensitive to news and returns or volatility, and, typica…