The geometries, stabilities, electronic, and magnetic properties of AunScm (n= 1–7, m=1,2) clusters have been systematically investigated by density functional theory. It is shown that the most stable structures of AunSc (n=1–7) clusters favor planar structure and Sc atom is prone to occupy the center site of Au atoms ring. For AunSc2 clusters, the 3d configurations become the lowest energy str...

In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12) cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) calculations showed that BN-nanobelt is structurally thermally stable molecule with all positive vibrational frequencies. behaves as insulator, it...

Since its spectrum was first observed by Oka (I) and Shy et al. (2) in 1980, H: and its isotopomers have excited considerable interest among experimental spectroscopists and theoretical chemists alike. All the infrared-allowed fundamentals of the ions have been characterized (3-8). The microwave spectrum of H2D+ has tentatively been observed in the interstellar gas cloud NGC 2264. At the same t...