dorsal/arxiv
View SchemaModeling Na clusters in Ar matrices
| Authors | F. Fehrer, M. Mundt, P. -G. Reinhard, E. Suraud |
|---|---|
| Categories | |
| ArXiv ID | physics/0501069 |
| URL | https://arxiv.org/abs/physics/0501069 |
| DOI | 10.1002/andp.200410142 |
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 Argon 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.
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"abstract": "We present a microscopic model for Na clusters embedded in raregas matrices.\nThe valence electrons of the Na cluster are described by time-dependent\ndensity-functional theory at the level of the local-density approximation\n(LDA). Particular attention is paid to the semi-classical picture in terms of\nVlasov-LDA. The Na ions and Argon atoms are handled as classical particles\nwhereby the Ar atoms carry two degrees of freedom, position and dipole\npolarization. The interaction between Na ions and electrons is mediated through\nlocal pseudo-potentials. The coupling to the Ar atoms is described by\n(long-range) polarization potentials and (short-range) repulsive cores. The\ningredients are taken from elsewhere developed standards. A final fine-tuning\nis performed using the NaAr molecule as benchmark. The model is then applied to\nembedded systems Na8ArN. By close comparison with quantum-mechanical results,\nwe explore the capability of the Vlasov-LDA to describe such embedded clusters.\nWe show that one can obtain a reasonable description by appropriate adjustments\nin the fine-tuning phase of the model.",
"arxiv_id": "physics/0501069",
"authors": [
"F. Fehrer",
"M. Mundt",
"P. -G. Reinhard",
"E. Suraud"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1002/andp.200410142",
"title": "Modeling Na clusters in Ar matrices",
"url": "https://arxiv.org/abs/physics/0501069"
},
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