Surface relaxation and stress for 5d transition metals
Using the density functional theory, we present a systematic theoretical study of the layer relaxation and surface stress of 5d transition metals. Our calculations predict layer contractions for all surfaces, except for the (111) surface of face centered cubic Pt and Au, where slight expansions are...
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| Veröffentlicht in: | Journal of physics. Condensed matter 2009-03, Vol.21 (9), p.095007-095007 (5) |
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| container_end_page | 095007 (5) |
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| container_issue | 9 |
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| container_title | Journal of physics. Condensed matter |
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| creator | Zólyomi, V Vitos, L Kwon, S K Kollár, J |
| description | Using the density functional theory, we present a systematic theoretical study of the layer relaxation and surface stress of 5d transition metals. Our calculations predict layer contractions for all surfaces, except for the (111) surface of face centered cubic Pt and Au, where slight expansions are obtained similarly to the case of the 4d series. We also find that the relaxations of the close packed surfaces decrease with increasing occupation number through the 5d series. The surface stress for the relaxed, most closely packed surfaces shows similar atomic number dependence as the surface energy. Using Cammarata's model and our calculated surface stress and surface energy values, we examine the possibility of surface reconstructions, which is in reasonable agreement with the experimental observations. |
| doi_str_mv | 10.1088/0953-8984/21/9/095007 |
| format | Article |
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Condensed matter</title><addtitle>J Phys Condens Matter</addtitle><description>Using the density functional theory, we present a systematic theoretical study of the layer relaxation and surface stress of 5d transition metals. Our calculations predict layer contractions for all surfaces, except for the (111) surface of face centered cubic Pt and Au, where slight expansions are obtained similarly to the case of the 4d series. We also find that the relaxations of the close packed surfaces decrease with increasing occupation number through the 5d series. The surface stress for the relaxed, most closely packed surfaces shows similar atomic number dependence as the surface energy. Using Cammarata's model and our calculated surface stress and surface energy values, we examine the possibility of surface reconstructions, which is in reasonable agreement with the experimental observations.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Exact sciences and technology</subject><subject>Fysik</subject><subject>Mechanical and acoustical properties; adhesion</subject><subject>NATURAL SCIENCES</subject><subject>NATURVETENSKAP</subject><subject>phases</subject><subject>Physics</subject><subject>pt surface</subject><subject>ray-scattering measurements</subject><subject>reconstruction</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>state</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><issn>0953-8984</issn><issn>1361-648X</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNqNkc1O3DAQgK2KqiyUR2iVC3Ah7IztxM4R8ddKSBxaEDfLiW1Im90EOxHwNjwLT4bDbrdIVKin0Xi-8YzmI-QLwj6ClFMoMpbKQvIpxWkxpgDiA5kgyzHNubxaI5MVs042QvgFAFwy_omsU5QomIQJET8G73RlE28bfa_7up0nem6S0HsbQuJan2Tm6bH3eh7ql-rM9roJn8lHF4PdWsZNcnFy_PPwW3p2fvr98OAsrTIp-pS63JS2hKyogFOGJRXWlQYcE5nMpBECwebxnQuTA0WRGaxyDhBJFKVlm2Rv8W-4s91Qqs7XM-0fVKtrdVRfHqjWX6thUMgAKP8__Hd_o8YDFBHfXeCdb28HG3o1q0Nlm0bPbTsEJSVygVSwSO68SzJWxBUEjWC2ACvfhuCtW-2AoEZzarSiRiuKoirUwlzs-7ocMJQza1Zdf1RFYHsJ6FDpxkUjVR1ecVhEv-zvCeq2W1X_OVN1xkUc3uLvr_oMBmO71A</recordid><startdate>20090304</startdate><enddate>20090304</enddate><creator>Zólyomi, V</creator><creator>Vitos, L</creator><creator>Kwon, S K</creator><creator>Kollár, J</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>7X8</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>D8V</scope><scope>DF2</scope></search><sort><creationdate>20090304</creationdate><title>Surface relaxation and stress for 5d transition metals</title><author>Zólyomi, V ; Vitos, L ; Kwon, S K ; Kollár, J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c587t-2f6dbeb059c04231b27efbd0f375858d7710e631b47d602175d1c64001b217be3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Exact sciences and technology</topic><topic>Fysik</topic><topic>Mechanical and acoustical properties; adhesion</topic><topic>NATURAL SCIENCES</topic><topic>NATURVETENSKAP</topic><topic>phases</topic><topic>Physics</topic><topic>pt surface</topic><topic>ray-scattering measurements</topic><topic>reconstruction</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>state</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zólyomi, V</creatorcontrib><creatorcontrib>Vitos, L</creatorcontrib><creatorcontrib>Kwon, S K</creatorcontrib><creatorcontrib>Kollár, J</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>SwePub</collection><collection>SwePub Articles</collection><collection>SWEPUB Kungliga Tekniska Högskolan</collection><collection>SWEPUB Uppsala universitet</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zólyomi, V</au><au>Vitos, L</au><au>Kwon, S K</au><au>Kollár, J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Surface relaxation and stress for 5d transition metals</atitle><jtitle>Journal of physics. Condensed matter</jtitle><addtitle>J Phys Condens Matter</addtitle><date>2009-03-04</date><risdate>2009</risdate><volume>21</volume><issue>9</issue><spage>095007</spage><epage>095007 (5)</epage><pages>095007-095007 (5)</pages><issn>0953-8984</issn><issn>1361-648X</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>Using the density functional theory, we present a systematic theoretical study of the layer relaxation and surface stress of 5d transition metals. Our calculations predict layer contractions for all surfaces, except for the (111) surface of face centered cubic Pt and Au, where slight expansions are obtained similarly to the case of the 4d series. We also find that the relaxations of the close packed surfaces decrease with increasing occupation number through the 5d series. The surface stress for the relaxed, most closely packed surfaces shows similar atomic number dependence as the surface energy. Using Cammarata's model and our calculated surface stress and surface energy values, we examine the possibility of surface reconstructions, which is in reasonable agreement with the experimental observations.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><pmid>21817380</pmid><doi>10.1088/0953-8984/21/9/095007</doi><tpages>1</tpages></addata></record> |
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| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology Fysik Mechanical and acoustical properties adhesion NATURAL SCIENCES NATURVETENSKAP phases Physics pt surface ray-scattering measurements reconstruction Solid surfaces and solid-solid interfaces state Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | Surface relaxation and stress for 5d transition metals |
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