I–V characteristics and the spectrum width during electron tunneling through nanosandwiches W-WO2-(Au 147 − )-Al2O3-Al and Nd-Nd2O3-(Au 55 − )-Nd2O3-Nd. Part I: Quantum-chemical calculation of energies of orbitals for anions of nanoclusters Au55 and Au147

Abstract

This work is devoted to the investigation of electron tunneling through “magical” nanoclusters Au55 and Au147. Using the quantum-chemical calculation, it is shown that the energy of the highest occupied molecular orbital (HOMO) level is \({E_{HOMOAu5{5^ - }}} = - 3.2eV\) and EHOMOAu147 = −4.4 eV, respectively. It is established that the difference between energy ELUMO− of the lowest unoccupied level LUMO and energy ELUMO− for the anions of clusters (Au55− and Au147−) is 0.86 and 0.24 eV, respectively. Based on the results of the calculations, it is assumed that nanosandwiches W-WO2-(Au147−)-Al2O3-Al can be promising structures for implementation of metal nanodiodes based on them, while nanosandwiches Nd-Nd2O3-(Au55−)-Nd2O3-Nd can be promising for implementation of energy filters not producing hot electrons and allowing the fabrication of the ring Aharonov-Bohm interferometers based on normal metals at liquid-helium temperatures.