Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

2021 ◽  
Vol 154 (17) ◽  
pp. 174707
Author(s):  
Alexander Platonenko ◽  
Fabio Colasuonno ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Roberto Dovesi
Keyword(s):  
Raman Spectra ◽  
Mechanical Characterization ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Vacancy Defects ◽  
Ir And Raman

scholarly journals Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

2019 ◽  
Vol 21 (37) ◽  
pp. 20939-20950 ◽  
Author(s):  
Alexander Platonenko ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Anna Maria Ferrari ◽  
Maddalena D’Amore ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Bulk Silicon ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Substitutional Defects ◽  
Ir And Raman

The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

1999 ◽  
Author(s):  
Jozef Ulicny ◽  
Nicolas Leulliot ◽  
Lydie Grajcar ◽  
Marie-Hélène Baron ◽  
Hervé Jobic ◽  
...  
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Compounds ◽  
Ir And Raman

Molecular structure analysis of ascending aorta aneurysm upon atherosclerosis

2020 ◽  
Vol 41 (Supplement_2) ◽  
Author(s):  
I Mamarelis ◽  
V Mamareli ◽  
M Kyriakidou ◽  
O Tanis ◽  
C Mamareli ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Raman Spectra ◽  
Molecular Level ◽  
Ascending Aorta ◽  
Ir And Raman Spectra ◽  
Aggregate Formation ◽  
Aorta Aneurysm ◽  
Ft Ir ◽  
Molecular Structure Analysis ◽  
Ir And Raman

Abstract Background The atherosclerotic ascending aorta could represent a potential source of emboli or could be an indicator of atherosclerosis in general with high mortality. The mechanism of aneurysm formation and atherosclerosis of the ascending aorta at the molecular level has not yet been clarified. To approach the mechanism of ascending aortic lesions and mineralization at a molecular level, we used the non-destructive FT-IR, Raman spectroscopy, SEM and Hypermicroscope. Methods Six ascending aorta biopsies were obtained from patients who underwent aortic valve replacement (AVR) cardiac surgery. CytoViva (einst inc) hyperspectral microscope was used to obtain the images of ascending aorta. The samples were dissolved in hexane on a microscope glass plate. The FT-IR and Raman spectra were recorded with Nicolet 6700 thermoshintific and micro-Raman Reinshaw (785nm, 145 mwatt), respectively. The architecture of ascending aorta biopsies was obtained by using scanning electron microscope (SEM of Fei Co) without any coating. Results FT-IR and Raman spectra showed changes arising from the increasing of lipophilic environment and aggregate formation (Fig. 1). The band at 1744 cm–1 is attributed to aldehyde CHO mode due to oxidation of lipids. The shifts of the bands of the amide I and amide II bands to lower are associated with protein damage, in agreement with SEM data. The bands at about 1170–1000 cm–1 resulted from the C-O-C of advanced glycation products as result of connecting tissues fragmentations and polymerization. The spectroscopic data were analogous with the lesions observed with SEM and hypermicroscopic images. Conclusions The present innovate molecular structure analysis showed that upon ascending aorta aneurysm development an excess of lipophilic aggregate formation and protein lesions, changing the elasticity of the aorta's wall. The released Ca2+ interacted mostly with carbonate-terminal of cellular protein chains accelerated the ascending aorta calcifications. Figure 1. FT-IR and Raman spectra Funding Acknowledgement Type of funding source: None

Synthesis and Characterization of Tris(trimethyltin) Thiophosphate (Me3Sn)3PO3S

1993 ◽  
Vol 48 (12) ◽  
pp. 1781-1783 ◽  
Author(s):  
Abdel-Fattah Shihada
Keyword(s):  
Aqueous Medium ◽  
Raman Spectra ◽  
Mass Spectra ◽  
Ir And Raman Spectra ◽  
Synthesis And Characterization ◽  
Polymeric Structure ◽  
Ir And Raman

(Me3Sn)3PO3S has been prepared from the reaction of Me3SnCl with Na3PO3S • 12 H2O under cooling in aqueous medium. Its IR and Raman spectra are found to be consistent with a polymeric structure with tetra- and penta-coordinated tin atoms. The 31P NMR and mass spectra of (Me3Sn)3PO3S are reported and discussed.

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