Optical absorption of silver clusters: A study of the effective potential core size

M. Harb; F. Rabilloud; D. Simon

doi:10.1016/j.cplett.2009.06.042

Optical absorption of silver clusters: A study of the effective potential core size

M. Harb, F. Rabilloud, D. Simon

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Abstract

We study the effects of the core size of an effective pseudopotential on the determination of the absorption spectra of Ag_n (n - 4-22) clusters. In particular, we debate over whether 4s and 4p semicore electrons should be treated as core or valence electrons in the framework of the time-dependent density functional theory. The present study shows that the use of small-core is suitable for the calculation of excited states for large clusters and to describe their electronic nature.

Original language	English (US)
Pages (from-to)	186-190
Number of pages	5
Journal	Chemical Physics Letters
Volume	476
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.06.042
State	Published - Jun 25 2009
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.06.042

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title = "Optical absorption of silver clusters: A study of the effective potential core size",

abstract = "We study the effects of the core size of an effective pseudopotential on the determination of the absorption spectra of Agn (n - 4-22) clusters. In particular, we debate over whether 4s and 4p semicore electrons should be treated as core or valence electrons in the framework of the time-dependent density functional theory. The present study shows that the use of small-core is suitable for the calculation of excited states for large clusters and to describe their electronic nature.",

author = "M. Harb and F. Rabilloud and D. Simon",

year = "2009",

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doi = "10.1016/j.cplett.2009.06.042",

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T1 - Optical absorption of silver clusters

T2 - A study of the effective potential core size

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AU - Rabilloud, F.

AU - Simon, D.

PY - 2009/6/25

Y1 - 2009/6/25

N2 - We study the effects of the core size of an effective pseudopotential on the determination of the absorption spectra of Agn (n - 4-22) clusters. In particular, we debate over whether 4s and 4p semicore electrons should be treated as core or valence electrons in the framework of the time-dependent density functional theory. The present study shows that the use of small-core is suitable for the calculation of excited states for large clusters and to describe their electronic nature.

AB - We study the effects of the core size of an effective pseudopotential on the determination of the absorption spectra of Agn (n - 4-22) clusters. In particular, we debate over whether 4s and 4p semicore electrons should be treated as core or valence electrons in the framework of the time-dependent density functional theory. The present study shows that the use of small-core is suitable for the calculation of excited states for large clusters and to describe their electronic nature.

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DO - 10.1016/j.cplett.2009.06.042

M3 - Article

AN - SCOPUS:70449352107

SN - 0009-2614

VL - 476

SP - 186

EP - 190

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Optical absorption of silver clusters: A study of the effective potential core size

Abstract

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