Search results for "16"
showing 10 items of 8074 documents
Detecting explosive substances by the IR spectrography
2014
Fast and safe detection methods of explosive substances are needed both before and after actualized explosions. This article presents an experiment of the detection of three selected explosives by the ATR FTIR spectrometer and by three different IR hyperspectral imaging devices. The IR spectrometers give accurate analyzing results, whereas hyperspectral imagers can detect and analyze desired samples without touching the unidentified target at all. In the controlled explosion experiment TNT, dynamite and PENO were at first analyzed as pure substances with the ATR FTIR spectrometer and with VNIR, SWIR and MWIR cameras. After three controlled explosions also the residues of TNT, dynamite and P…
The challenges of analysing blood stains with hyperspectral imaging
2014
Hyperspectral imaging is a potential noninvasive technology for detecting, separating and identifying various substances. In the forensic and military medicine and other CBRNE related use it could be a potential method for analyzing blood and for scanning other human based fluids. For example, it would be valuable to easily detect whether some traces of blood are from one or more persons or if there are some irrelevant substances or anomalies in the blood. This article represents an experiment of separating four persons' blood stains on a white cotton fabric with a SWIR hyperspectral camera and FT-NIR spectrometer. Each tested sample includes standardized 75 _l of 100 % blood. The results s…
Bridging authentic learning task into technology supported transformative pedagogy in Finnish teacher training
2018
The goal of the Finnish teacher training is to educate autonomous teachers, who have pedagogical competence and theoretical understanding about using ICT in teaching and learning. In this study, we describe teacher students’ pedagogical ICT competence as designers of technology supported learning tasks. The study is based on Hughes’ RAT model, which is a framework for assessing technology integration. The theoretical definition of RAT model is technology as a) replacement, b) amplification or c) transformation. To define this there are three systematical dimensions to analyze a particular technology use: Instructional Methods, Student learning processes and Curriculum Goals. The data consis…
Isophorone on Au/MgO/Ag(001) : Physisorption with Electrostatic Site Selection
2017
We report a computational study of isophorone C9H14O adsorption on a Ag(001)-supported ultrathin MgO film with Au adatoms and clusters employing density functional theory calculations. The calculations show that the keto form of isophorone is more stable than the enol tautomers both in gas phase and on the MgO/Ag(001) surface. The interaction between the keto isophorone and step and terrace sites of MgO/Ag(001) displays long interaction distances, relatively weakly exothermic adsorption energies, lack of charge transfer, and minor changes in the density of states, all of which indicate that the molecule merely physisorbs on the surface. The step sites are energetically preferred adsorption …
Theoretical Analysis of the M12Ag32(SR)404– and X@M12Ag32(SR)304– Nanoclusters (M = Au, Ag; X = H, Mn)
2014
We analyze the electronic structure and optical properties of the recently reported, structurally known M12Ag32(SR)304– clusters (M = Au, Ag) by using density functional theory and time-dependent density functional perturbation theory. Effects of the chemical changes in the metal core, charge of the cluster, and nature of the thiolate ligand on the electronic structure and optical absorption are reported. In addition, doping the metal core with a magnetic transition metal atom (Mn) or hydrogen (protons) is discussed. Although all these clusters can be considered as 18-electron superatoms with a shell configuration 1S2 1P6 1D10, we find that the optical spectrum is sensitive to the charge st…
Ultrafast electronic relaxation and vibrational cooling dynamics of Au 144(SC2H4Ph)60 nanocluster probed by transient mid-IR spectroscopy
2014
Energy relaxation dynamics of a gold nanocluster with atomically precise composition, Au144(SC2H4Ph)60, is studied by transient mid-IR spectroscopy. The experiment is designed to simultaneously pro...
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…
Jahn–Teller effects in Au25(SR)18
2016
The relationship between oxidation state, structure, and magnetism in many molecules is well described by first-order Jahn–Teller distortions. This relationship is not yet well defined for ligated nanoclusters and nanoparticles, especially the nano-technologically relevant gold-thiolate protected metal clusters. Here we interrogate the relationships between structure, magnetism, and oxidation state for the three stable oxidation states, −1, 0 and +1 of the thiolate protected nanocluster Au25(SR)18. We present the single crystal X-ray structures of the previously undetermined charge state Au25(SR)18+1, as well as a higher quality single crystal structure of the neutral compound Au25(SR)180. …
Vibrational Perturbations and Ligand–Layer Coupling in a Single Crystal of Au144(SC2H4Ph)60 Nanocluster
2015
We have determined vibrational signatures and optical gap of the Au144(PET)60 (PET: phenylethylthiol, SC2H4Ph) nanocluster solvated in deuterated dichloromethane (DCM-D2, CD2Cl2) and in a single crystal. For crystals, solid-state (13)C NMR and X-ray diffraction were also measured. A revised value of 2200 cm(-1) (0.27 eV) was obtained for the optical gap in both phases. The vibrational spectra of solvated AU144(PET)60 closely resembles that of neat PET, while the crystalline-state spectrum exhibits significant inhomogeneous spectral broadening, frequency shifts, intensity transfer between vibrational modes, and an increase in the overtone and combination transition intensities. Spectral broa…
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…