Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach
We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18) and plate (i = 9 and 18) clusters within the densit...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2013-05-01
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| Series: | Computation |
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| Online Access: | http://www.mdpi.com/2079-3197/1/1/16 |
| _version_ | 1818421606987333632 |
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| author | Csaba E. Szakacs Erika F. Merschrod S. Kristin M. Poduska |
| author_facet | Csaba E. Szakacs Erika F. Merschrod S. Kristin M. Poduska |
| author_sort | Csaba E. Szakacs |
| collection | DOAJ |
| description | We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18) and plate (i = 9 and 18) clusters within the density functional theory (DFT) formalism show a higher stability for ZnO needles that increases with length. Puckering of the rings to achieve a more wurtzite-like structure destabilizes the needles, although this destabilization is reduced by going to infinite needles (calculated using periodic boundary conditions). Calculations of density of states (DOS) curves and band gaps for finite clusters and infinite needles highlight opportunities for band-gap tuning through kinetic control of nanocrystal growth. |
| first_indexed | 2024-12-14T13:13:02Z |
| format | Article |
| id | doaj.art-626a062696d940c7bbbc279c60d0ecba |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-12-14T13:13:02Z |
| publishDate | 2013-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-626a062696d940c7bbbc279c60d0ecba2022-12-21T23:00:08ZengMDPI AGComputation2079-31972013-05-0111162610.3390/computation1010016computation1010016Structural Features That Stabilize ZnO Clusters: An Electronic Structure ApproachCsaba E. Szakacs0Erika F. Merschrod S.1Kristin M. Poduska2Department of Chemistry, Memorial University, St. John's NL A1B3X7, CanadaDepartment of Chemistry, Memorial University, St. John's NL A1B3X7, CanadaDepartment of Chemistry, Memorial University, St. John's NL A1B3X7, CanadaWe show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on ZniOi needle (i = 6, 9, 12, 15, and 18) and plate (i = 9 and 18) clusters within the density functional theory (DFT) formalism show a higher stability for ZnO needles that increases with length. Puckering of the rings to achieve a more wurtzite-like structure destabilizes the needles, although this destabilization is reduced by going to infinite needles (calculated using periodic boundary conditions). Calculations of density of states (DOS) curves and band gaps for finite clusters and infinite needles highlight opportunities for band-gap tuning through kinetic control of nanocrystal growth.http://www.mdpi.com/2079-3197/1/1/16ZnOelectronic structureband structureDFT calculationsZnO clusters |
| spellingShingle | Csaba E. Szakacs Erika F. Merschrod S. Kristin M. Poduska Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach Computation ZnO electronic structure band structure DFT calculations ZnO clusters |
| title | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| title_full | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| title_fullStr | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| title_full_unstemmed | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| title_short | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| title_sort | structural features that stabilize zno clusters an electronic structure approach |
| topic | ZnO electronic structure band structure DFT calculations ZnO clusters |
| url | http://www.mdpi.com/2079-3197/1/1/16 |
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