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Published in 2023 at "Molecules"
DOI: 10.3390/molecules28041827
Abstract: 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…
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Keywords:
carbon based;
electronic optoelectronic;
based polynuclear;
geometric electronic ... See more keywords