Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster
We study the temperature-dependent dynamical processes of a Si _10 H _16 cluster and obtain a blue shift of the Si–Si vibrational modes with transverse acoustic character and a red shift of the other vibrational modes with increasing temperature. We link this behavior to the bond length expansion an...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2013-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/15/4/043039 |
| _version_ | 1797751657751117824 |
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| author | Peng Han Linas Vilčiauskas Gabriel Bester |
| author_facet | Peng Han Linas Vilčiauskas Gabriel Bester |
| author_sort | Peng Han |
| collection | DOAJ |
| description | We study the temperature-dependent dynamical processes of a Si _10 H _16 cluster and obtain a blue shift of the Si–Si vibrational modes with transverse acoustic character and a red shift of the other vibrational modes with increasing temperature. We link this behavior to the bond length expansion and the varying sign of the Grüneisen parameter. We further present a computational approach able to extract the vibron–vibron coupling strength in clusters or molecules. Our approach is based on ab initio Born–Oppenheimer molecular dynamics and a projection formalism able to deliver the individual vibron occupation numbers. From the Fourier transform of the vibron energy autocorrelation function, we obtain the coupling strength of each vibron to the most strongly coupled vibronic states. We find the vibron–vibron coupling strength up to 2.5 THz with a moderate increase of about 5% when increasing the temperature from 50 to 150 K. |
| first_indexed | 2024-03-12T16:51:44Z |
| format | Article |
| id | doaj.art-81e3f9461bc043a996ee02ec2368e0ed |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:51:44Z |
| publishDate | 2013-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-81e3f9461bc043a996ee02ec2368e0ed2023-08-08T11:08:01ZengIOP PublishingNew Journal of Physics1367-26302013-01-0115404303910.1088/1367-2630/15/4/043039Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon clusterPeng Han0Linas Vilčiauskas1Gabriel Bester2Max-Planck-Institut für Festkörperforschung , Heisenbergstraße 1, D-70569 Stuttgart, GermanyMax-Planck-Institut für Festkörperforschung , Heisenbergstraße 1, D-70569 Stuttgart, GermanyMax-Planck-Institut für Festkörperforschung , Heisenbergstraße 1, D-70569 Stuttgart, GermanyWe study the temperature-dependent dynamical processes of a Si _10 H _16 cluster and obtain a blue shift of the Si–Si vibrational modes with transverse acoustic character and a red shift of the other vibrational modes with increasing temperature. We link this behavior to the bond length expansion and the varying sign of the Grüneisen parameter. We further present a computational approach able to extract the vibron–vibron coupling strength in clusters or molecules. Our approach is based on ab initio Born–Oppenheimer molecular dynamics and a projection formalism able to deliver the individual vibron occupation numbers. From the Fourier transform of the vibron energy autocorrelation function, we obtain the coupling strength of each vibron to the most strongly coupled vibronic states. We find the vibron–vibron coupling strength up to 2.5 THz with a moderate increase of about 5% when increasing the temperature from 50 to 150 K.https://doi.org/10.1088/1367-2630/15/4/043039 |
| spellingShingle | Peng Han Linas Vilčiauskas Gabriel Bester Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster New Journal of Physics |
| title | Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| title_full | Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| title_fullStr | Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| title_full_unstemmed | Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| title_short | Vibron–vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| title_sort | vibron vibron coupling from ab initio molecular dynamics simulations of a silicon cluster |
| url | https://doi.org/10.1088/1367-2630/15/4/043039 |
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