Modeling Na clusters in Ar matrices

Abstract

We present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time‐dependent density‐functional theory at the level of the local‐density approximation (LDA). Particular attention is paid to the semi‐classical picture in terms of Vlasov‐LDA. The Na+ ions and Ar atoms are handled as classical particles whereby the Ar atoms carry two degrees of freedom, position and dipole polarization. The interaction between Na+ ions and electrons is mediated through local pseudo‐potentials. The coupling to the Ar atoms is described by (long‐range) polarization potentials and (short‐range) repulsive cores. The ingredients are taken from elsewhere developed standards. A final fine‐tuning is performed using the NaAr molecule as benchmark. The model is then applied to embedded systems Na8ArN. By close comparison with quantum‐mechanical results, we explore the capability of the Vlasov‐LDA to describe such embedded clusters. We show that one can obtain a reasonable description by appropriate adjustments in the fine‐tuning phase of the model.