Loading…
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...
Saved in:
| Published in: | Computation 2013-06, Vol.1 (1), p.16-26 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| cited_by | cdi_FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3 |
|---|---|
| cites | cdi_FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3 |
| container_end_page | 26 |
| container_issue | 1 |
| container_start_page | 16 |
| container_title | Computation |
| container_volume | 1 |
| creator | Szakacs, Csaba Merschrod S., Erika Poduska, Kristin |
| 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. |
| doi_str_mv | 10.3390/computation1010016 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_doaj_</sourceid><recordid>TN_cdi_doaj_primary_oai_doaj_org_article_626a062696d940c7bbbc279c60d0ecba</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><doaj_id>oai_doaj_org_article_626a062696d940c7bbbc279c60d0ecba</doaj_id><sourcerecordid>3338618761</sourcerecordid><originalsourceid>FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3</originalsourceid><addsrcrecordid>eNplUU1LAzEQDaJgqf4BTwHP1Umym228ldJqQShiT17C5GPtlnVTk-xBf72rVRGcw7zHMPNmhkfIBYMrIRRc2_Cy7zPmJnQMGACTR2TEoVITwVR1_IefkvOUdjCEYmLKYUQeHnPsbe4jtnTpcSA-0c0WM33MaJq2eff0qVvTedun7GO6obOOLlpvcwxdY-nPuKez_T4GtNszclJjm_z5N47JZrnYzO8m9-vb1Xx2P7FiWuaJqV1RYmkrYEaAQY_OeScqVwpUHsqSS-tkXXLjODLl0BemUFXNUQHKWozJ6iDrAu70PjYvGN90wEZ_FUJ81hhzY1uvJZcIQ1LSqQJsZYyxvFJWggNvDQ5alwet4YPX3qesd6GP3XC9ZqWoWKHkgGPCD102hpSir3-3MtCfRuj_RogP-xl_0A</addsrcrecordid><sourcetype>Open Website</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1537149615</pqid></control><display><type>article</type><title>Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach</title><source>Publicly Available Content Database</source><creator>Szakacs, Csaba ; Merschrod S., Erika ; Poduska, Kristin</creator><creatorcontrib>Szakacs, Csaba ; Merschrod S., Erika ; Poduska, Kristin</creatorcontrib><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.</description><identifier>ISSN: 2079-3197</identifier><identifier>EISSN: 2079-3197</identifier><identifier>DOI: 10.3390/computation1010016</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>band structure ; DFT calculations ; electronic structure ; ZnO ; ZnO clusters</subject><ispartof>Computation, 2013-06, Vol.1 (1), p.16-26</ispartof><rights>Copyright MDPI AG 2013</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3</citedby><cites>FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3</cites><orcidid>0000-0003-4495-0668</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.proquest.com/docview/1537149615/fulltextPDF?pq-origsite=primo$$EPDF$$P50$$Gproquest$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.proquest.com/docview/1537149615?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>314,780,784,25753,27924,27925,37012,44590,75126</link.rule.ids></links><search><creatorcontrib>Szakacs, Csaba</creatorcontrib><creatorcontrib>Merschrod S., Erika</creatorcontrib><creatorcontrib>Poduska, Kristin</creatorcontrib><title>Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach</title><title>Computation</title><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.</description><subject>band structure</subject><subject>DFT calculations</subject><subject>electronic structure</subject><subject>ZnO</subject><subject>ZnO clusters</subject><issn>2079-3197</issn><issn>2079-3197</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><sourceid>DOA</sourceid><recordid>eNplUU1LAzEQDaJgqf4BTwHP1Umym228ldJqQShiT17C5GPtlnVTk-xBf72rVRGcw7zHMPNmhkfIBYMrIRRc2_Cy7zPmJnQMGACTR2TEoVITwVR1_IefkvOUdjCEYmLKYUQeHnPsbe4jtnTpcSA-0c0WM33MaJq2eff0qVvTedun7GO6obOOLlpvcwxdY-nPuKez_T4GtNszclJjm_z5N47JZrnYzO8m9-vb1Xx2P7FiWuaJqV1RYmkrYEaAQY_OeScqVwpUHsqSS-tkXXLjODLl0BemUFXNUQHKWozJ6iDrAu70PjYvGN90wEZ_FUJ81hhzY1uvJZcIQ1LSqQJsZYyxvFJWggNvDQ5alwet4YPX3qesd6GP3XC9ZqWoWKHkgGPCD102hpSir3-3MtCfRuj_RogP-xl_0A</recordid><startdate>20130601</startdate><enddate>20130601</enddate><creator>Szakacs, Csaba</creator><creator>Merschrod S., Erika</creator><creator>Poduska, Kristin</creator><general>MDPI AG</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7SC</scope><scope>7XB</scope><scope>8AL</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>JQ2</scope><scope>K7-</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>M0N</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0003-4495-0668</orcidid></search><sort><creationdate>20130601</creationdate><title>Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach</title><author>Szakacs, Csaba ; Merschrod S., Erika ; Poduska, Kristin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>band structure</topic><topic>DFT calculations</topic><topic>electronic structure</topic><topic>ZnO</topic><topic>ZnO clusters</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Szakacs, Csaba</creatorcontrib><creatorcontrib>Merschrod S., Erika</creatorcontrib><creatorcontrib>Poduska, Kristin</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Computer and Information Systems Abstracts</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Computing Database (Alumni Edition)</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Computer Science Collection</collection><collection>Computer Science Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts – Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Computing Database</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Computation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Szakacs, Csaba</au><au>Merschrod S., Erika</au><au>Poduska, Kristin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach</atitle><jtitle>Computation</jtitle><date>2013-06-01</date><risdate>2013</risdate><volume>1</volume><issue>1</issue><spage>16</spage><epage>26</epage><pages>16-26</pages><issn>2079-3197</issn><eissn>2079-3197</eissn><abstract>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.</abstract><cop>Basel</cop><pub>MDPI AG</pub><doi>10.3390/computation1010016</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0003-4495-0668</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2079-3197 |
| ispartof | Computation, 2013-06, Vol.1 (1), p.16-26 |
| issn | 2079-3197 2079-3197 |
| language | eng |
| recordid | cdi_doaj_primary_oai_doaj_org_article_626a062696d940c7bbbc279c60d0ecba |
| source | Publicly Available Content Database |
| subjects | band structure DFT calculations electronic structure ZnO ZnO clusters |
| title | Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach |
| url | http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T05%3A08%3A48IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_doaj_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Structural%20Features%20That%20Stabilize%20ZnO%20Clusters:%20An%20Electronic%20Structure%20Approach&rft.jtitle=Computation&rft.au=Szakacs,%20Csaba&rft.date=2013-06-01&rft.volume=1&rft.issue=1&rft.spage=16&rft.epage=26&rft.pages=16-26&rft.issn=2079-3197&rft.eissn=2079-3197&rft_id=info:doi/10.3390/computation1010016&rft_dat=%3Cproquest_doaj_%3E3338618761%3C/proquest_doaj_%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c385t-bfd45a5c701b30baeadded37d53a9e05526cd6f52bd2a19dae4b497f2a90a6f3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1537149615&rft_id=info:pmid/&rfr_iscdi=true |