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Modeling Na clusters in Ar matrices
Author(s) -
Fehrer F.,
Mundt M.,
Reinhard P.G.,
Suraud E.
Publication year - 2005
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.200410142
Subject(s) - ion , physics , valence electron , atomic physics , cluster (spacecraft) , electron , argon , polarization (electrochemistry) , dipole , coupled cluster , valence (chemistry) , degrees of freedom (physics and chemistry) , density functional theory , vlasov equation , molecule , molecular physics , quantum mechanics , chemistry , computer science , programming language
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 Na 8 Ar N . 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.