Perfect Tetrahedral B16X4 (X = P, As) as Non-metal-stabilized Borospherenes with a Truncated B16 Cage at the Center
Abstract
Based on extensive global minimum searches augmented with first-principles theory calculations, we predict herein the first boron-based perfect tetrahedral clusters T-d B16P4 (2) and T-d B16As4 (3) which, as aromatic non-metal analogs of the experimentally observed T-d Au-20 (2003, Science 299, 864), all contain a truncated T-d B-16 (1) cage at the center effectively stabilized by four trivalent non-metal atoms (P, As) at the corners. Detailed natural bonding orbital (NBO) and adaptive natural density partitioning (AdNDP) bonding analyses indicate that the valences of all the trivalent component atoms in these tetrahedral clusters are fully satisfied, rendering spherical aromaticity and extra stability to the systems. The IR, Raman, and photoelectron spectra (PES) of the concerned species are theoretically simulated to facilitate their characterizations in future experiments.
