Search results for "Optical"

A DFT Study of Linear Gold–Thiolate Superclusters Absorbing in the Therapeutic NIR Window

2015

A series of linear clusters up to an aspect ratio of 1:6, formed as multimers of smaller clusters with an icosahedral Au13(5+) core having an eight-electron superatom configuration, are computationally predicted to have a greatly enhanced size-dependent absorption in the near-infrared (NIR) region extending to the biologically important NIR window. A novel structural model is presented for the previously isolated thiol-stabilized Au54(SR)30 cluster, where the metal core is formed as a heterodimer of the cores of the known Au25(SR)18(-/0) and Au38(SR)24 clusters.

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…

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…

Decagram-Scale Synthesis of Multicolor Carbon Nanodots: Self-Tracking Nanoheaters with Inherent and Selective Anticancer Properties

2022

Carbon nanodots (CDs) are a new class of carbon-based nanoparticles endowed with photoluminescence, high specific surface area, and good photothermal conversion, which have spearheaded many breakthroughs in medicine, especially in drug delivery and cancer theranostics. However, the tight control of their structural, optical, and biological properties and the synthesis scale-up have been very difficult so far. Here, we report for the first time an efficient protocol for the one-step synthesis of decagram-scale quantities of N,S-doped CDs with a narrow size distribution, along with a single nanostructure multicolor emission, high near-infrared (NIR) photothermal conversion efficiency, and sel…

Modeling and experimental approaches for the characterization of phase equilibria in polymer solutions

2012

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//…