Adsorption of thiotepa on B12N12, Mg12O12, and Si12C12 fullerene-like cages: A DFT study

Adsorption of thiotepa on B12N12, Mg12O12, and Si12C12 fullerene-like cages: A DFT study

We examined the adsorption of thiotepa (TTP) on the outer surface of B12N12, Mg12O12, and Si12C12 fullerene-like cages using density functional theory (DFT) calculations. The computations were carried out at the Perdew-Burke-Ernzerhof level with the D3 dispersion correction (PBE-D3) in a water solve...

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Bibliographic Details
Main Authors: Mahboubeh Pishnamazi, Majed Ahmed Algarni, Abdullah Ali Alshehri, Humood Al Shmrany, Sameer Alshehri
Format: Article
Language:English
Published: Elsevier 2024-11-01
Series:Case Studies in Thermal Engineering
Subjects:
Fullerene-like cages
Thiotepa
DFT
Adsorption behavior
Electronic and optical characteristics
Online Access:http://www.sciencedirect.com/science/article/pii/S2214157X24013947
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