Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales
We adopt a hierarchic combination of theoretical methods to study the assembling of zinc phthalocyanines (ZnPcs) on a ZnO (101̅0) surface through multiple time scales. Atomistic simulations, such as model potential molecular dynamics and metadynamics, are used to study the energetics and short time...
| Main Authors: | , , , |
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| Format: | Journal Article |
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American Chemical Society
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/18169 |
| _version_ | 1848749668030218240 |
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| author | Melis, C. Raiteri, Paolo Colombo, L. Mattoni, A. |
| author_facet | Melis, C. Raiteri, Paolo Colombo, L. Mattoni, A. |
| author_sort | Melis, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We adopt a hierarchic combination of theoretical methods to study the assembling of zinc phthalocyanines (ZnPcs) on a ZnO (101̅0) surface through multiple time scales. Atomistic simulations, such as model potential molecular dynamics and metadynamics, are used to study the energetics and short time evolution (up to 100 ns) of small ZnPc aggregates. The stability and the lifetime of large clusters is then studied by means of an atomistically informed coarse-grained model using classical molecular dynamics. Finally, the macroscopic time scale clustering phenomenon is studied by Metropolis Monte Carlo algorithms as a function of temperature and surface coverage. We provide evidence that at room temperature the aggregation is likely to occur at sufficiently high coverage, and we characterize the nature, morphology, and lifetime of ZnPc’s clusters. We identify the molecular stripes oriented along [010] crystallographic directions as the most energetically stable aggregates. |
| first_indexed | 2025-11-14T07:24:35Z |
| format | Journal Article |
| id | curtin-20.500.11937-18169 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:24:35Z |
| publishDate | 2011 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-181692017-09-13T16:04:39Z Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales Melis, C. Raiteri, Paolo Colombo, L. Mattoni, A. hybrid interface self assembling phthalocyanines free energy multiscale modeling We adopt a hierarchic combination of theoretical methods to study the assembling of zinc phthalocyanines (ZnPcs) on a ZnO (101̅0) surface through multiple time scales. Atomistic simulations, such as model potential molecular dynamics and metadynamics, are used to study the energetics and short time evolution (up to 100 ns) of small ZnPc aggregates. The stability and the lifetime of large clusters is then studied by means of an atomistically informed coarse-grained model using classical molecular dynamics. Finally, the macroscopic time scale clustering phenomenon is studied by Metropolis Monte Carlo algorithms as a function of temperature and surface coverage. We provide evidence that at room temperature the aggregation is likely to occur at sufficiently high coverage, and we characterize the nature, morphology, and lifetime of ZnPc’s clusters. We identify the molecular stripes oriented along [010] crystallographic directions as the most energetically stable aggregates. 2011 Journal Article http://hdl.handle.net/20.500.11937/18169 10.1021/nn203105w American Chemical Society restricted |
| spellingShingle | hybrid interface self assembling phthalocyanines free energy multiscale modeling Melis, C. Raiteri, Paolo Colombo, L. Mattoni, A. Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title | Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title_full | Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title_fullStr | Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title_full_unstemmed | Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title_short | Self-Assembling of Zinc Phthalocyanines on ZnO (1010) Surface through Multiple Time Scales |
| title_sort | self-assembling of zinc phthalocyanines on zno (1010) surface through multiple time scales |
| topic | hybrid interface self assembling phthalocyanines free energy multiscale modeling |
| url | http://hdl.handle.net/20.500.11937/18169 |