New Insights into Adsorption Properties of the Tubular Au(26) from AIMD Simulations and Electronic Interactions

Recently, we revealed the electronic nature of the tubular Au(26) based on spherical aromaticity. The peculiar structure of the Au(26) could be an ideal catalyst model for studying the adsorptions of the Au nanotubes. However, through Google Scholar, we found that no one has reported connections between the structure and reactivity properties of Au(26). Here, three kinds of molecules are selected to study the fundamental adsorption behaviors that occur on the surface of Au(26). When one CO molecule is adsorbed on the Au(26), the σ-hole adsorption structure is quickly identified as belonging to a ground state energy, and it still maintains integrity at a temperature of 500 K, where σ donations and π-back donations take place; however, two CO molecules make the structure of Au(26) appear with distortions or collapse. When one H(2) is adsorbed on the Au(26), the H–H bond length is slightly elongated due to charge transfers to the anti-bonding σ* orbital of H(2). The Au(26)-H(2) can maintain integrity within 100 fs at 300 K and the H(2) molecule starts moving away from the Au(26) after 200 fs. Moreover, the Au(26) can act as a Lewis base to stabilize the electron-deficient BH(3) molecule, and frontier molecular orbitals overlap between the Au(26) and BH(3).