Abstract
Using density functional theory, the effects of P, Al, and Ga atoms doping on electronic structure of boraphene (B36) were investigated. The results show the highest change in electronic structure of doped-B36 systems belongs to Al-B36 structures wherein the gap energy of the system is decreased by 17.92%. DOS diagrams and absorption spectra of doped B36 are compared to pristine and discussed. The capability of pristine and modified B36 in the field of detection/adsorption of HF molecule has been evaluated. The calculated values of adsorption energies of 0.13, 0.63, 0.24, and 0.16 eV for adsorption of HF on pristine, Al-, Ga-, and P-B36 and related DOS diagrams reveal that these systems are not superior host materials for detection/adsorption applications. It was found that the external electric field could increase the interaction between HF and B36 systems leading to suggesting Al-B36 as proper candidate for HF removal applications.
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The first author would like to acknowledge Mr. Reza Arabieh and Mr. Mohammad Reza Yazdanshenas for their kind and compassionate support during his scientific life.
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M. Arabieh: conceptualization, methodology, investigation, supervision, and writing—review and editing.
Mansour Zahedi: conceptualization, methodology, investigation, and writing—review and editing.
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Arabieh, M., Zahedi, M. The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study. J Mol Model 27, 50 (2021). https://doi.org/10.1007/s00894-021-04684-6
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DOI: https://doi.org/10.1007/s00894-021-04684-6