Year: 2025
Type: article
Abstract: Ïîäàíî ðåçóëüòàòè äîñëiäæåíü íåñòåõiîìåòðè÷íèõ êëàñòåðiâ Zn m Te n (m ̸ = n: Zn 4 Te 13 òà Zn 13 Te 4 ).Äëÿ êîðåëÿöiéíîãî àíàëiçó ïðîâåäåíî äîñëiäæåííÿ âèïàäêó ñòåõiîìåòðè÷íîãî ñïiââiäíîøåííÿ äëÿ êëàñòåðà Zn 4 Te 4 .Óñi ðîçðàõóíêè, âðàõîâóþ÷è îïòèìiçàöiþ ãåîìåòði¨òà åíåðãåòè÷íi ñïåêòðè êëàñòåðiâ Zn m Te n , âèêîíàíî ç âèêîðèñòàííÿì òåîði¨ôóíêöiîíàëà ãóñòèíè.Äëÿ îïèñó îáìiííî-êîðåëÿöiéíî¨åíåðãi¨âèêîðèñòàíî íàáëèæåííÿ GGA+PBE.Ïðîàíàëiçîâàíî ñòðóêòóðíi âëàñòèâîñòi òà åëåêòðîííi âëàñòèâîñòi, òàêi ÿê åíåðãå-òè÷íà ùiëèíà HOMO-LUMO, åíåðãiÿ çâ'ÿçêó é åëåêòðîíå àòèâíiñòü.
Authors: N. Ukrainets, A. Kashuba
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7130643958