Optical response of silver clusters and their hollow shells from linear-response TDDFT Article Swipe
Peter Koval
,
Federico Marchesín
,
D. Foerster
,
Daniel Sánchez‐Portal
·
YOU?
·
· 2016
· Open Access
·
· DOI: https://doi.org/10.1088/0953-8984/28/21/214001
YOU?
·
· 2016
· Open Access
·
· DOI: https://doi.org/10.1088/0953-8984/28/21/214001
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the sharp plasmonic resonance at 3-4 eV (originated mainly from sp-electrons), and the less studied broader feature appearing in the 6-7 eV range (interband transitions). An analysis of the effect of structural relaxations, as well as the choice of exchange correlation functional (local density versus generalised gradient approximations) both in the ground state and optical response calculations is also presented. We have further analysed the role of the different atom layers (surface versus inner layers) and the different orbital symmetries on the absorption cross-section for energies up to 8 eV. We have also studied the dependence on the number of atom layers in hollow structures. Shells formed by a single layer of atoms show a pronounced red shift of the main plasmon resonances that, however, rapidly converge to those of the compact structures as the number of layers is increased. The methods used to obtain these results are also carefully discussed. Our methodology is based on the use of localised basis (atomic orbitals, and atom-centered and dominant-product functions), which bring several computational advantages related to their relatively small size and the sparsity of the resulting matrices. Furthermore, the use of basis sets of atomic orbitals also allows the possibility of extending some of the standard population analysis tools (e.g. Mulliken population analysis) to the realm of optical excitations. Some examples of these analyses are described in the present work.
Related Topics
Concepts
Time-dependent density functional theory
Density functional theory
Atom (system on chip)
Atomic orbital
Icosahedral symmetry
Chemistry
Molecular physics
Molecular orbital
Atomic physics
Basis set
Plasmon
Electron
Physics
Computational chemistry
Molecule
Quantum mechanics
Crystallography
Organic chemistry
Embedded system
Computer science
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1088/0953-8984/28/21/214001
- OA Status
- green
- Cited By
- 29
- References
- 127
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2252308464
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2252308464Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1088/0953-8984/28/21/214001Digital Object Identifier
- Title
-
Optical response of silver clusters and their hollow shells from linear-response TDDFTWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2016Year of publication
- Publication date
-
2016-05-05Full publication date if available
- Authors
-
Peter Koval, Federico Marchesín, D. Foerster, Daniel Sánchez‐PortalList of authors in order
- Landing page
-
https://doi.org/10.1088/0953-8984/28/21/214001Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://arxiv.org/pdf/1512.02104Direct OA link when available
- Concepts
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Time-dependent density functional theory, Density functional theory, Atom (system on chip), Atomic orbital, Icosahedral symmetry, Chemistry, Molecular physics, Molecular orbital, Atomic physics, Basis set, Plasmon, Electron, Physics, Computational chemistry, Molecule, Quantum mechanics, Crystallography, Organic chemistry, Embedded system, Computer scienceTop concepts (fields/topics) attached by OpenAlex
- Cited by
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29Total citation count in OpenAlex
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2025: 2, 2024: 3, 2023: 2, 2022: 2, 2021: 4Per-year citation counts (last 5 years)
- References (count)
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127Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.pronounced | 153 |
| abstract_inverted_index.relatively | 214 |
| abstract_inverted_index.resonances | 160 |
| abstract_inverted_index.structural | 69 |
| abstract_inverted_index.structures | 170 |
| abstract_inverted_index.symmetries | 117 |
| abstract_inverted_index.(originated | 45 |
| abstract_inverted_index.correlation | 78 |
| abstract_inverted_index.functions), | 205 |
| abstract_inverted_index.generalised | 83 |
| abstract_inverted_index.icosahedral | 12 |
| abstract_inverted_index.methodology | 190 |
| abstract_inverted_index.possibility | 236 |
| abstract_inverted_index.structures. | 142 |
| abstract_inverted_index.Furthermore, | 224 |
| abstract_inverted_index.calculations | 94 |
| abstract_inverted_index.excitations. | 255 |
| abstract_inverted_index.relaxations, | 70 |
| abstract_inverted_index.atom-centered | 202 |
| abstract_inverted_index.computational | 209 |
| abstract_inverted_index.cross-section | 121 |
| abstract_inverted_index.transitions). | 62 |
| abstract_inverted_index.sp-electrons), | 48 |
| abstract_inverted_index.time-dependent | 23 |
| abstract_inverted_index.approximations) | 85 |
| abstract_inverted_index.dominant-product | 204 |
| cited_by_percentile_year.max | 99 |
| cited_by_percentile_year.min | 90 |
| countries_distinct_count | 2 |
| institutions_distinct_count | 4 |
| citation_normalized_percentile.value | 0.91632262 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |