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Cu-dopēto titāna dioksīda DFT modelēšana antibakteriālo īpašību izpētei

2022

Titāna dioksīda (TiO2) visu trīs polimorfu (anatass, rutils, brokīts) nanodaļiņām piemīt antibakteriālās īpašības, tomēr vislabāk tās ir izteiktas anatasam. TiO2 antibakteriālās īpašības var skaidrot ar tā dabu - tas ir pusvadītājs - fotokatalizators. Lai uzlabotu fotokatalītiskās īpašības, TiO2 iespējams dopēt. Šajā darbā tiek aplūkotas divu TiO2 polimorfu - anatasa un rutila - dopēšana ar vara (Cu) atomiem, kas, balstoties uz eksperimentāliem datiem, var sekmēt antibakteriālo īpašību uzlabošanos. Tika uzbūvēti anatasa un rutila tilpuma un virsmas modeļi bez un ar Cu atomu, no pirmajiem principiem tiek aprēķināta tīra un ar Cu dopēto TiO2 divu polimorfu (anatasa, rutila) tilpuma fāze, tiek…

aprēķini no pirmajiem principiemFizikafotokatalīzeCu dopēšanatitāna dioksīds (TiO2)

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