Naslov
Chemical State Analysis of Phosphorus Performed by X-ray Emission Spectroscopy

Autori
Petric, Marko ; Bohinc, Rok ; Bučar, Klemen ; Žitnik, Matjaž ; Szlachetko, Jakub ; Kavčič, Matjaž

Izvornik
Analytical chemistry (0003-2700) 87 (2015), 11; 5632-5639

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Phosphorus, Electronic structure, High-resolution crystal spectrometer, Density functional theory

Sažetak
An experimental and theoretical study of phosphorus electronic structure based on high energy resolution X-ray emission spectroscopy was performed. The Kα and Kβ emission spectra of several phosphorus compounds were recorded using monochromatic synchrotron radiation and megaelectronvolt (MeV) proton beam for target excitation. Measured spectra are compared to the results of ab initio quantum chemical calculations based on density functional theory (DFT). Clear correlation between energy position of the Kα emission line and the phosphorus formal oxidation state as well as DFT-calculated number of valence electrons is obtained ; measured energy shifts are reproduced by the calculations. Chemical sensitivity is increased further by looking at the Kβ emission spectra probing directly the structure of occupied molecular orbitals. Energies and relative intensities of main components are given together with the calculated average atomic character of the corresponding molecular orbitals involved in transitions.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA