Interpretation of x-ray absorption spectra using molecular dynamics simulations

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Interpretation of x-ray absorption spectra using molecular dynamics simulations

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Rentgenabsorbcijas spektroskopija ir tieša lokālas struktūras pētīšanas metode. Tomēr mūsdienās rentgenabsorbcijas spektra izstieptas sīkstruktūras spektru analīzē pastāv grūtības daudzkārtīgās izkliedes efektu un termiskas nesakārtotības dēļ. Šajā darbā tika attīstīta jauna EXAFS spektru modelēšanas metode, kas balstās uz kvantu mehāniskas un klasikas molekulārās dinamikas (QMMD) pieeju apvienotu ar ab initio EXAFS spektru aprēķiniem. Metode ļauj iegūt unikālu informāciju par lokālo statisko un dinamisko atomāro struktūru kristāliskos materiālos, analizējot iegūtās daudzatomu sadalījuma funkcijas pie noteiktas temperatūras un spiediena. Šī metode tika pielietota EXAFS spektru modelēšanai kristāliskiem ReO3, CaWO4 un ZnWO4. Atslēgvārdi: EXAFS, molekulārā dinamika, daudzkārtīga izkliede, termiska nesakārtotība

year	journal	country	edition	language
2012-01-01

https://dspace.lu.lv/dspace/handle/7/5194

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