M-Encapsulated Be<sub>12</sub>O<sub>12</sub> Nano-Cage (M = K, Mn, or Cu) for CH<sub>2</sub>O Sensing Applications: A Theoretical Study

DFT and TD-DFT studies of B3LYP/6–31 g(d,p) with the D2 version of Grimme’s dispersion are used to examine the adsorption of a CH<sub>2</sub>O molecule on Be<sub>12</sub>O<sub>12</sub> and MBe<sub>12</sub>O<sub>12</sub> nano-cages (M = K, M...

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Bibliographic Details
Published in:Nanomaterials
Main Authors: Hatim Omar Al-Nadary, Khaled Mahmoud Eid, Heba Mohamed Badran, Hussein Youssef Ammar
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Subjects:
DFT and TD-DFT
beryllium oxide
formaldehyde
adsorption
sensor
alkali and transition metals
Online Access:https://www.mdpi.com/2079-4991/14/1/7

Internet

https://www.mdpi.com/2079-4991/14/1/7

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