The influence of the Li2 interaction with pristine and halogenated B10H14 on their electronic and nonlinear optical properties
کد مقاله : 1089-PHYSCHEM20
مهرداد راسته، 1احسان شاکرزاده *، 2سارا فخرایی
1هیئت علمی/دانشگاه شهید چمران
2هیئت علمی-پیام نور
چکیده مقاله:
In this study the influence of Li2 interaction with pristine and halogenated decaborane (B10H14) derivatives on their electronic and optical properties are investigated through DFT calculations. For this purpose, all structures are fully optimized at B3LYP/6-311++G** level of theory and different properties such as energy gap, polarizability and hyperpolarizability are calculated for the relaxed geometries. it is found that the electro-optical features of pristine and halogenated B10H14 could be efficiently tuned by interaction with Li2 molecule. The results could be valuable for designing novel boron-based electro-optical devices. The present results will be beneficial for further theoretical and experimental studies on the NLO properties of boron-based compounds.
کلیدواژه ها:
Decaborane, energy gap, Polarizablity, Hyperpolarizablity, halogenated, halogen
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