[15p-2A-1~22] 12.6 Nanobiotechnology

[15p-2A-9] Fragment molecular orbital-based analyses for interactions between NaCl surface and small molecules

〇Yuji Mochizuki^1,2, Kouji Okuwaki¹, Yutaro Ishikawa¹ (1.Rikkyo Univ., 2.Univ. Tokyo, IIS)

Keywords:fragment molecular orbital method,surface adsorption,sodium chloride

We have analyzed the adsorptions of small molecules onto the NaCl surface, based on the four-body corrected fragment molecular orbital (FMO4) calculations with the ABINIT-MP program. The calculated adsorption energies were in reasonable agreement with the experimental data. It was suggested that the factor of principal stabilization in adsorption is not the charge-transfer but the induced polarization (or dispersion).