C60 adsorption on defective Si (100) surface having one missed dimer from atomic simulations at electrical level

The adsorption geometry and electronic information of C60 onto reconstructed Si (100) surface having two types of missed dimers were investigated from self-consistent charge density functional tight-binding (SCC-DFTB) simulations. The C60 molecular orientation being relative to the defective Si surface, bonding form, and the number and distribution of dimers in the silicon surface, greatly affect the packing configurations in the C60/Si (100) systems. Charge-difference density and Mulliken populations analysis indicated that C60 was chemically bound to the silicon substrate by C-Si covalent bonds and the bond energy of short CASi covalent bonds is higher than others. The different adsorption configurations of C60/Si systems have different chemical potentials, implying their various applications in the redox reactivity.& COPY; 2023 The Authors. Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).