2009/07/30 by E. Chigo Anota, Ernesto Chigo Anota, M. Salazar Villanueva +5
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0907.5251
8 pages, 1 figure. Work presented at the Conferenci Internacional La Ciencia de Mteriales en la Era del Nano, Habana Cuba 2009. submitted to Phys. Rev. B
arxiv created 2009/07/30 · openalex publication_date 2009/07/30 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The exchange and correlations potential energies are treated in the generalized gradient approximation (GGA), and the local density approximation within the parameterization of Perdew-Wang and Perdew-Burke-Ernzerhof (PWC, PBE) and the doubly polarized atomic base (DNP). The chemical potential, hardness and electrophilicy index, as well as bond length are reported. The bond length of the structures is similar to the bulk. The gap between the HOMO and LUMO decreases from BN (5.18eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN.