DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH<sub>3</sub>, PH<sub>3</sub>, and AsH<sub>3</sub> Molecules

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH<sub>3</sub>, PH<sub>3</sub>, and AsH<sub>3</sub> Molecules

This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH<sub>3</sub> gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactio...

Full description

Bibliographic Details
Main Authors: Heba Mohamed Badran, Khaled Mahmoud Eid, Hatim Omar Al-Nadary, Hussein Youssef Ammar
Format: Article
Language:English
Published: MDPI AG 2024-05-01
Series:Molecules
Subjects:
Mn-phthalocyanine
DFT
TD-DFT
NH<sub>3</sub>
PH<sub>3</sub>
AsH<sub>3</sub>
Online Access:https://www.mdpi.com/1420-3049/29/10/2168

Internet

https://www.mdpi.com/1420-3049/29/10/2168

Similar Items