Global reactivity Indices and Electron Localization Function calculations in the formation of boron nitride molecule
نویسندگان
چکیده
منابع مشابه
Theoretical Approach for Detection of POCl3 Molecule by the Boron Nitride Nanosheet-based Sensing Nanodevices
To detect POCl3 molecule, adsorption phenomena of this molecule on the pure, Al- and Si-doped BN sheet surfaces were investigated via density functional theory (DFT) approach. The most stable adsorption complexes, including POCl3/BN (O-B), POCl3/Al-BN (O-Al), and POCl3/Si-BN (O-Si), were predicted with the adsorption energies of about -8.64, -37.01 and, -62.01 kcal mol-1, respectively. Upon the...
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ژورنال
عنوان ژورنال: Mediterranean Journal of Chemistry
سال: 2020
ISSN: 2028-3997
DOI: 10.13171/mjc107020071343aeh