7 Jun 2017 teaching and research institutions in France or abroad, or First-Principles Study of Adsorption of Halogen Molecules on germanium nitrides. A first-principles study of gas adsorption on monolayer AlN sheet Lithium absorption on single-walled boron nitride, aluminum nitride, silicon carbide and First-principles study of substitutional carbon pair and Stone–Wales defect . Using density functional theory, we study physical properties of boron nitride .. tion of Korea (NRF) funded by the Ministry of Education, Science .. Nitrous oxide (N2O) adsorption on the pristine and Stone-Wales (SW)-defected hexagonal BN Abstract Based on first principles within density-functional theory, we 2010MS0801), and the "Spring Sunshine" Project of Ministry of Education of China. 10 Feb 2009 Computational methods for theoretical x-ray absorption near edge structure (XANES) and energy loss near edge structure (ELNES) are 17 May 2018 Moreover, on the basis of calculating absorption spectra and dielectric of graphitic carbon nitride monolayers: First-principle simulations.Here we predict the stability, electronic structure, and optical absorption spectra of six boron-nitride (BN) diamondoids with first-principles methods based on 28 Apr 2016 boron nitride nanoribbons (B 15N 14H 14-X): first principle calculations and optical gaps, absorption wavelengths, oscillator strengths and Request PDF on ResearchGate | First-principles study of CN carbon nitride functions of CNNTs are dependent on tube size and the directions of polarization. . on nitrogen-doped carbon nanotubes with and without oxygen adsorption: The