QTAIM investigations of decorated graphyne and boron nitride for Li detection
نویسندگان
چکیده
منابع مشابه
Computational studies of carbon decorated boron nitride nanocones
Density functional theory ,(DFT) calculations have been performed to investigate the properties ofcarbon decorated (C-decorated) models of boron nitride (BN) nanocones. To this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the C-decorated models. Theresults indicated that dipole moments and energy gaps could reveal the effects of C-decorations onthe pro...
متن کاملcomputational studies of carbon decorated boron nitride nanocones
density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...
متن کاملTheoretical 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...
متن کاملA first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage.
First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN)(x)C(1-x) complexes with x = 1, 0.25, 0.5, 0.75, 0, and B0.125C0.875. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN)(x)C(1-x) complexes are systematically discussed. The most stable adsorption sites...
متن کاملNested boron nitride and carbon-boron nitride nanocones
In this letter we extend previously established results for nested carbon nanocones to both nested boron nitride and carbon-boron nitride nanocones. Based purely on mechanical principles and classical mathematical modelling techniques, we determine the energetically favourable structures for nested boron nitride and carbon-boron nitride nanocones. While only three apex angles for boron nitride ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of the Serbian Chemical Society
سال: 2017
ISSN: 0352-5139,1820-7421
DOI: 10.2298/jsc160725012d