Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters: Bn (n = 1320)

摘要: Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, quasi-planar, convex, cage, open-cage, tubular, spherical, ring, dome-like, shell, capsule, so on, i.e., it take almost any shape. Therefore, deep understanding of the physical chemical properties becomes important in cluster chemistry. Electronic geometric total binding energies, harmonic frequencies, point symmetries, charge distributions, dipole moments, bondings highest occupied molecular orbital–lowest unoccupied orbital energy gaps neutral Bn (n = 13–20) clusters have been investigated by density functional theory (DFT), B3LYP 6–311+ + G(d,p) basis set. Furthermore, first second differences are used obtain most stable sizes. We observed all size dependent, double-ring tubular B20 per atom. The icosahedral structure inside atom found impossible for thirteen. This transforms open-cage form. transition from two-dimensional three-dimensional at 20 consistent literature. calculated charges Mulliken analysis show there symmetry pattern respect x-z y-z planes distributions. unusual planar stability may be explained delocalized π σ bonding characteristic together existence multicentered bonding. results compared available studies