Contribution of van der Waals interactions to the adsorption energy of C2H2, C2H4, and C6H6 on Si(100)

Abstract

Using van der Waals (vdW) energy-corrected density-functional theory without or with self-consistent screening (SCS) effects, we calculate the adsorption energy of acetylene, ethylene and benzene on Si(100). We find that vdW interactions without SCS effects increase the adsorption energy by 0.23, 0.30, and 0.64 eV for adsorbed C2H2, C2H4, and C6H6 on Si(100), respectively. However, if SCS effects are included, this increase of the adsorption energy is reduced as 0.19, 0.24, and 0.54 eV for the three adsorption systems, respectively. The resulting adsorption energy for each system is between the values computed using the local-density approximation and the generalized-gradient approximation. (C) 2012 Elsevier B.V. All rights reserved.