Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (whe...
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study
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Basel: MDPI AG
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English
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Basel: MDPI AG
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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 stabilities of these polynuclear clusters. The frontier mo...
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Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study
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TN_cdi_doaj_primary_oai_doaj_org_article_f113b863ecf2423185e643f3e71c6559
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_f113b863ecf2423185e643f3e71c6559
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules28041827
