DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH₃, PH₃, and AsH₃ Molecules

This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH₃ gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactions. The adso...

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Egile Nagusiak:	Heba Mohamed Badran, Khaled Mahmoud Eid, Hatim Omar Al-Nadary, Hussein Youssef Ammar
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2024-05-01
Saila:	Molecules
Gaiak:	Mn-phthalocyanine DFT TD-DFT NH<sub>3</sub> PH<sub>3</sub> AsH<sub>3</sub>
Sarrera elektronikoa:	https://www.mdpi.com/1420-3049/29/10/2168
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