Novel bi‐transition metallic encapsulated naphthalene‐like Si20 prismatic cage: A DFT investigation

Abstract

A theoretical investigation of stabilities and electronic properties of novel transition bimetallic atoms (BTMAs) encapsulated naphthalene-like Si(20) prismatic cage is being reported for the first time. The symmetry and electronic state of naphthalene-like TMA(2)@Si(20) is significantly affected by the type of encapsulated TMA from 3d, 4d to 5d series. Because of high binding energies, relative high HOMO-LUMO gaps, large charge-reverse transferring from naphthalene-like Si(20) cage to BTMAs at the centre of the 5d series, the most stable species of TMA(2)@Si(20) cage is favorable to form new 1D-TMA(n)@Si(m) nanotube, which is based on array of the novel naphthalene-like structure.