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Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes
Author(s) -
Marques Suélio,
Castro Marcos A.,
Pontes Renato B.,
Leão Salviano A.,
Fonseca Tertius L.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26093
Subject(s) - boron nitride , doping , alkali metal , perturbation theory (quantum mechanics) , density functional theory , alkaline earth metal , chemistry , electronic structure , computational chemistry , boron , molecular vibration , electron , chemical physics , molecular physics , materials science , molecule , physics , quantum mechanics , organic chemistry , optoelectronics
This work reports the results of the vibrational corrections and frequency dependence to the first hyperpolarizabilities of the alkali‐ and alkaline‐earth‐doped boron nitride nanotubes. The electronic contributions were computed by means of the density functional theory with the M06‐2X functional, and the vibrational corrections were calculated using the perturbation theoretical method and the field‐induced coordinates methodology. The results for the electronic contribution show that such materials exhibit large first hyperpolarizabilities and electride characteristic. We also show that the distribution of the excess electron, which originates from the doping atoms, plays an important role in the large electronic hyperpolarizabilities ( β el ). Moreover, our findings strongly indicate that the effect of vibrations on the hyperpolarizabilities can be quite important and can even be much larger than the electronic counterpart.