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DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties
DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl(4)) and superalkali (NLi(4)) doped graphitic carbon nitride (GCN). It is noted that the geometries of doped GCN are sufficiently stable. The energy gap for GCN is 3.89 and it reduces to 0.53 eV in...
Autores principales: | Khan, Asmat Ullah, Khera, Rasheed Ahmad, Anjum, Naveed, Shehzad, Rao Aqil, Iqbal, Saleem, Ayub, Khurshid, Iqbal, Javed |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695095/ https://www.ncbi.nlm.nih.gov/pubmed/35423340 http://dx.doi.org/10.1039/d0ra08608h |
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