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

Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C<sub>3</sub>O[C(CN)<sub>2</sub>]<sub>2</sub>M<sub>3</sub> (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<sup>−1</sup>) indicate excellent...

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Bibliographic Details
Main Authors: Imene Bayach, Atazaz Ahsin, Safi Ullah Majid, Umer Rashid, Nadeem S. Sheikh, Khurshid Ayub
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:Molecules
Subjects:
polynuclear superalkali clusters
excess electrons
nonlinear optical response
dynamic hyperpolarizability
Online Access:https://www.mdpi.com/1420-3049/28/4/1827

Internet

https://www.mdpi.com/1420-3049/28/4/1827

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