NiO režģa dinamikas pētījumi ar apgriezto Monte-Karlo metodi

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RESEARCH PRODUCT

NiO režģa dinamikas pētījumi ar apgriezto Monte-Karlo metodi

subject

EXAFS APGRIEZTĀ MONTE KARLO METODE XAS REŽĢA DINAMIKA MOLEKULĀRĀ DINAMIKA Ķīmija

description

NiO režģa dinamika tika izpētīta pie septiņām temperatūrām no 10K līdz 300K, izmantojot Ni K malas rentgenabsorbcijas spektroskopiju apvienojumā ar apgrieztā Monte Carlo simulācijām. Salīdzinājumam veica režģa dinamikas aprēķinus ar empīrisko potenciālu. Potenciāla modeli apstiprināja, salīdzinot eksperimentālos NiO Ni K malas izstieptās rentgenabsorbcijas sīkstruktūras (EXAFS) spektrus ar molekulārās dinamikas modelēšanas rezultātiem pie 300 K. Ni-O un Ni-Ni atomu pāru vidējās kvadrātiskās relatīvās nobīdes (MSRD) noteica ar divām metodēm un salīdzināja ar literatūrā pieejamajiem datiem.

year	journal	country	edition	language
2022-01-01

https://dspace.lu.lv/dspace/handle/7/59442

PEPhysical Sciences and Engineering
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