A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals.
The reorganisation of nanocrystals in order to reduce their surface energies has been examined in computer simulations. The relaxation takes a qualitatively different path for sphalerite- and wurtzite-structured particles. The surfaces of the sphalerite particles reconstruct into hexagonal nets, but...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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2007
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| _version_ | 1797084555893538816 |
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| author | Morgan, B Madden, P |
| author_facet | Morgan, B Madden, P |
| author_sort | Morgan, B |
| collection | OXFORD |
| description | The reorganisation of nanocrystals in order to reduce their surface energies has been examined in computer simulations. The relaxation takes a qualitatively different path for sphalerite- and wurtzite-structured particles. The surfaces of the sphalerite particles reconstruct into hexagonal nets, but the interior remains identifiable as sphalerite-like, whereas wurtzite particles form facetted, hexagonal nanorods by virtue of a reorganisation of the whole particle which involves the creation of a low energy internal interface between oppositely oriented domains. Despite the reorganisation, the diffraction patterns remain compatible with a wurtzite structure with some internal strain. The dipole moments of thermalized wurtzite particles are compared with experimental results for CdSe. |
| first_indexed | 2024-03-07T01:56:47Z |
| format | Journal article |
| id | oxford-uuid:9bf7b26f-e0d9-4a89-b8ea-dcca0fdaf10c |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T01:56:47Z |
| publishDate | 2007 |
| record_format | dspace |
| spelling | oxford-uuid:9bf7b26f-e0d9-4a89-b8ea-dcca0fdaf10c2022-03-27T00:32:49ZA molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9bf7b26f-e0d9-4a89-b8ea-dcca0fdaf10cEnglishSymplectic Elements at Oxford2007Morgan, BMadden, PThe reorganisation of nanocrystals in order to reduce their surface energies has been examined in computer simulations. The relaxation takes a qualitatively different path for sphalerite- and wurtzite-structured particles. The surfaces of the sphalerite particles reconstruct into hexagonal nets, but the interior remains identifiable as sphalerite-like, whereas wurtzite particles form facetted, hexagonal nanorods by virtue of a reorganisation of the whole particle which involves the creation of a low energy internal interface between oppositely oriented domains. Despite the reorganisation, the diffraction patterns remain compatible with a wurtzite structure with some internal strain. The dipole moments of thermalized wurtzite particles are compared with experimental results for CdSe. |
| spellingShingle | Morgan, B Madden, P A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title | A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title_full | A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title_fullStr | A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title_full_unstemmed | A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title_short | A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals. |
| title_sort | molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals |
| work_keys_str_mv | AT morganb amoleculardynamicsstudyofstructuralrelaxationintetrahedrallycoordinatednanocrystals AT maddenp amoleculardynamicsstudyofstructuralrelaxationintetrahedrallycoordinatednanocrystals AT morganb moleculardynamicsstudyofstructuralrelaxationintetrahedrallycoordinatednanocrystals AT maddenp moleculardynamicsstudyofstructuralrelaxationintetrahedrallycoordinatednanocrystals |