Abstract
AbstractWe have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, Tl) 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 (LDA) within the parameterization of Perdew‐Wang and Perdew‐Burke‐Ernzerhof (PWC, PBE) and the double Numeric plus polarization (DNP) atomic base. The chemical potential, hardness and electrophilicity 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 (5.18 eV) to TlN (1.76 eV). At the same time, the polarity increases except for TlN. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Highlights
The discovery and synthesis of graphene has motivated intense investigations on this kind of nanostructures
The reactivity parameters are obtained in terms of the highest occupied molecular orbital (HOMO) and LUMO; the hardness (η) is the difference between HOMO and LUMO, the chemical potential is obtained through μ=(LUMO+HOMO)/2 [15], and the electrophilicy index with ε=η2/2μ [16]
We observe that the biggest value for the heat capacity, within local density approximation (LDA) approach, corresponds to TlN, which is bigger than graphite (2.04 KJ/mol K) and water (18.0 KJ/mol K a 25 0C), suggesting an application as a ceramic at the nanoscale
Summary
The discovery and synthesis of graphene has motivated intense investigations on this kind of nanostructures. The first of this system was the boron nitride (BN) sheet [1]. We report first principles total energy calculations to investigate the physicochemical properties of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene (C24H12) like structure. This kind of two dimensional systems has shown capability to adsorb atomic [6]
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