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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C(3)O[C(CN)(2)](2)M(3) (where M = Li, Na, and K) Clusters: A DFT Study

Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from −162.4 to −160.0 kcal mol(−1)) indicate excellent thermodynamic stabil...

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Detalles Bibliográficos
Autores principales:	Bayach, Imene, Ahsin, Atazaz, Majid, Safi Ullah, Rashid, Umer, Sheikh, Nadeem S., Ayub, Khurshid
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9965956/ https://www.ncbi.nlm.nih.gov/pubmed/36838816 http://dx.doi.org/10.3390/molecules28041827

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