Search results for " Magne"
showing 10 items of 8203 documents
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…
Design of a Cleaning Program for a PV Plant Based on Analysis of Energy Losses
2015
Solar photovoltaic (PV) energy has grown significantly over the past few years. However, despite the increase in installed capacity, this energy source still raises important concerns related to the variability of power production. The short-term effects such as cloud shadowing and supply interruptions, as well as long-term effects such as dust accumulation, seasonal variation, and ageing of PV modules, can cause variability of power production. Therefore, the analysis of all the variability sources in order to provide statistically consistent power production data is an important challenge. This study presents a methodology to analyze data from a PV plant in order to have an independent ev…
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…
Non-stationary dynamo and magnetospheric accretion processes of the classical T Tauri star V2129 Oph
2011
We report here the first results of a multiwavelength campaign focussing on magnetospheric accretion processes of the classical T Tauri star V2129 Oph. In this paper, we present spectropolarimetric observations collected in 2009 July with ESPaDOnS at the Canada-France-Hawaii Telescope and contemporaneous photometry secured with the SMARTS facility. Circularly polarized Zeeman signatures are clearly detected, both in photospheric absorption and accretion-powered emission lines, from time-series of which we reconstruct new maps of the magnetic field, photospheric brightness and accretion-powered emission at the surface of V2129 Oph using our newest tomographic imaging tool - to be compared wi…
Chandra study of the eclipsing M dwarf binary, YY Gem
2012
The eclipsing M dwarf binary system, YY Gem, was observed using Chandra covering 140 ks (2Prot) in total, split into two even exposures separated by 0.76 d (0.94 Prot). The system was extremely active: three energetic flares were observed over the course of these observations. The flaring and non-flaring states of the system are analysed in this paper. The activity level increased between the first and second observations even during the quiescent (non-flaring) phases. An analysis of the dynamics of the X-ray-emitting plasma suggests that both components are significantly active. Contemporaneous Hα spectra also suggest that both components show similar levels of activity. The primary star i…
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
2019
In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…
2-Methylresorcinarene: a very high packing coefficient in a mono-anion based dimeric capsule and the X-ray crystal structure of the tetra-anion
2016
Mono- and tetra-deprotonated 2-methylresorcinarene anions (1 and 2) as their trans-1,4-diammoniumcyclohexane (TDAC)2+ inclusion complexes are reported. The mono-anion forms a fully closed dimeric capsule [1·H2O·MeOH]22− with a cavity volume of 165 Å3 and (TDAC)2+ as the guest with an extremely high packing coefficient, PC = 84.2%, while the tetra-anion forms a close-packed structure with two structurally isomeric tetra-anions 2a and 2b with a 50 : 50 ratio in the crystal lattice. peerReviewed
Feasibility of conductive embroidered threads for I 2 C sensors in microcontroller-based wearable electronics
2023
Abstract In recent years, the importance of flexible and textile electronics in the field of wearable devices has continuously increased, as they are expected to replace conventional wires that exhibit limited resistance to the mechanical stress occurring in on-body applications. Wearable health devices (WHDs) can provide physiological information about various body parts and employ distributed sensor networks. Among the sensors typically integrated within WHDs, those based on the I2C communication protocol are very common and exploit signals transmitted at frequencies up to hundreds of kilohertz. Therefore, robust communication is required to guarantee a proper transmission of the signal a…
Gold Au(I)6 Clusters with Ligand-Derived Atomic Steric Locking: Multifunctional Optoelectrical Properties and Quantum Coherence
2023
Funding Information: This work was supported by the ERC Advanced grant (DRIVEN, ERC‐2016‐AdG‐742829), the ERC grant (834742), the EU H2020‐MSCA‐RISE‐872049 (IPN‐Bio), the Academy of Finland's Centre of Excellence in Molecular Engineering of Biosynthetic Hybrid Materials Research (HYBER, 2014–2019), and Life‐Inspired Hybrid Materials (LIBER, 346108), Academy of Finland project fundings (No. 352900, 314810, 333982, 336144, 352780, 352930 and 353364), FinnCERES and Photonics Research and Innovation (PREIN) flagship programs. The authors acknowledge the provision of facilities and technical support by Aalto University OtaNano – Nanomicroscopy Center (Aalto‐NMC). | openaire: EC/H2020/834742/EU//…