Photoabsorption spectra of small HgN clusters (N = 2-5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations. Absorption cross-sections are provided over a broad range of photon energies, Ephot = 4.0-7.5 eV, as calculated for various cluster temperatures ranging between T = 0 K and T = 40 K. Quantum as well as temperature-induced delocalization of nuclear positions has been taken into account at various levels using classical and quantum (path-integral) Monte Carlo methods as well as sampling from the square of cluster vibrational ground-state wavefunctions. A thorough comparison of the calculated data with available experimental records is also provided.
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http://dx.doi.org/10.1039/c8cp04858d | DOI Listing |
J Phys Chem A
December 2024
Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information.
View Article and Find Full Text PDFNanoscale
November 2024
National Institute of Advanced Industrial Science and Technology (AIST), 4-2-1 Nigatake, Miyagino, Sendai, 983-8551, Japan.
Cationic sodium (Na) clusters incorporated into a dehydrated Na-form LTA (Na-LTA) zeolite by the adsorption of Na atoms exhibit diamagnetism regardless of their adsorption amount. These clusters preferentially form in β-cages under the condition of dilute adsorption. In this study, photochromism was observed on the dilute Na-adsorbed Na-LTA, which showed a color change from yellow-green to dark blue-green at room temperature.
View Article and Find Full Text PDFPhys Chem Chem Phys
June 2024
Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via Giorgieri 1, I-34127 Trieste, Italy.
Assessing the accuracy of first-principles computational approaches is instrumental to predict electronic excitations in metal nanoclusters with quantitative confidence. Here we describe a validation study on the optical response of a set of monolayer-protected clusters (MPC). The photoabsorption spectra of Ag(DMBT), AgPt(DMBT) and AuPt(SCH), where DMBT is 2,4-dimethylbenzenethiolate and SCH is -butylthiolate, have been obtained at low temperature and compared with accurate TDDFT calculations.
View Article and Find Full Text PDFPhys Chem Chem Phys
February 2024
Advanced Research Center for Nanolithography, P.O. Box 93019, 1090 BA Amsterdam, The Netherlands.
"Tin-oxo cage" organometallic compounds are considered as photoresists for extreme ultraviolet (EUV) photolithography. To gain insight into their electronic structure and reactivity to ionizing radiation, we trapped bare gas-phase -butyltin-oxo cage dications [(BuSn)O(OH)] in an ion trap and investigated their fragmentation upon soft X-ray photoabsorption by means of mass spectrometry. In complementary experiments, the tin-oxo cages with hydroxide and trifluoroacetate counter-anions were cast in thin films and studied using X-ray transmission spectroscopy.
View Article and Find Full Text PDFJ Chem Phys
January 2024
Department of Chemistry, School of Science, Gandhi Institute of Technology and Management, GITAM, Deemed to be University, Visakhapatnam, India.
Ultraviolet and vacuum ultraviolet photo-absorption spectra of azido (-N3)-based energetic plasticizer, bis(1,3-diazido-prop-2-yl)-malonate (abbreviated as BDAzPM), in the gas phase is recorded at room temperature and in the photon energy range of 5.5-9.9 eV using a synchrotron radiation source.
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