Development of mathematical methods of DFT by using the physical chemistry parameters of B16N16

In this paper, Exchange and Correlation energies of B16N16 are calculated by using the DFT methods with STO-3G , 6-31G AND 6-311G basis sets.the optimized structure and electronic properties calculations for the studied molecule have been performed by using Gaussian 09 program . A mathematical equation of second grade was exploited for the correlation and exchange energy with the number of primitives. The chemical reactivity of the B16N16 have been investigated at B3LYP/6-31G(d) level of theory . The band gap energy, total energy (E), chemical hardness (η),electronic chemical potential (μ), and Global electrophilicity index (ω), ionization potential (IP) and electron affinity (EA) for B16N16 have been calculated.The electronic properties (IP, EA, μ, η, ω , Egap) are calculated by using B3LYP/6-31g and the values of these are 7.365( ev ), 1.011 (ev) , -4.188 (ev) ,3.177(ev), 2.760 (ev) and 6.354 (ev) respectively .Therefore B16N16 shows poor conductivity.

کلیدواژه ها:

DFT Calculation ، Boron-Nitride (B16N16) ، Primitive ، Exchange and Correlation Energy