Structural transition of C6-nSinNH7 at n=0-6 clusters upon substitution of carbon by silicon

Abstract

The structural and energetic properties of C6−nSinNH7 (n = 0–6) clusters are examined using quantum chemical methods. Global minimum and low-lying isomers are generated by Molclus program, which is an optimization strategy combining semi-empirical quantum chemistry search with all-electron density functional theory, and optimized at DFT-B3LYP/6–311++G(d,p) level of theory. The electronic, optical and reactivity properties are investigated in detail. UV–vis spectra and AdNDP analyses are also performed to evaluate absorption properties and molecular orbitals. It found that a structural transition occurs at n = 2 (C4Si2NH7) where the aniline-like isomer is less stable than the global minimum. The calculated properties are compared with experimental parameters. The results are in good agreement with most available experimental findings.