STRUCTURAL AND ELECTRONIC PROPERTIES OF B6-nCnHn (n=0-6) SERIES UPON THE SUBSTITUTION OF BORON ATOMS BY THE C-H GROUPS: A DENSITY FUNCTIONAL THEORY STUDY

İskender MUZ

STRUCTURAL AND ELECTRONIC PROPERTIES OF B6-nCnHn (n=0-6) SERIES UPON THE SUBSTITUTION OF BORON ATOMS BY THE C-H GROUPS: A DENSITY FUNCTIONAL THEORY STUDY

İskender MUZ

Öz

In this study, the structural and energetic properties of B_6-nC_nH_n (n=0-6) series are investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), adiabatic electron affinity (AEA), vertical electron affinities (VEA), vertical detachment energy (VDE), HOMO-LUMO energy gap (E_g) and binding energy (E_b) have been investigated at the B3LYP/6-311++G** level of theory and discussed for the most stable isomers. Charge distribution and nucleus independent chemical shift (NICS) analysis are also performed. B₂C₄H₄ and C₆H₆ series are the most stable among considered series by calculating ionization potentials (IPs), electron affinities (EAs) and E_g. The benzene-like structure is found to be the most stable isomer for n=5 (BC₅H₅), and it can be as aromatic as benzene.

Anahtar Kelimeler

Clusters; Density Functional Theory, Stability

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