Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system
•Electronic structure of the Pt(111)-(√3 × √3)R30°-K surface is theoretically studied.•The K adsorption modifies the Shockley state of Pt(111) into the K localized state.•The Rashba spin-orbit coupling parameter of this state is surprisingly large.•Its value is greater than that of the Shockley stat...
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| Veröffentlicht in: | Surface science 2018-12, Vol.678, p.99-105 |
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| creator | Koroteev, Yu.M. Chulkov, E.V. |
| description | •Electronic structure of the Pt(111)-(√3 × √3)R30°-K surface is theoretically studied.•The K adsorption modifies the Shockley state of Pt(111) into the K localized state.•The Rashba spin-orbit coupling parameter of this state is surprisingly large.•Its value is greater than that of the Shockley state on Au(111) and Bi(111).•The K adsorption gives rise to new surface states on the Pt substrate.
We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).
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| doi_str_mv | 10.1016/j.susc.2018.04.007 |
| format | Article |
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We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).
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We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).
[Display omitted]</description><subject>Adsorbates</subject><subject>Adsorption</subject><subject>Crystal structure</subject><subject>Density functional calculations</subject><subject>Electronic structure</subject><subject>Energy gap</subject><subject>Mathematical analysis</subject><subject>Parameters</subject><subject>Platinum</subject><subject>Relativistic effects</subject><subject>Site preference (crystals)</subject><subject>Surface chemistry</subject><subject>Surface electronic structure</subject><subject>Work function</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kM1Kw0AQgBdRsFZfwFPAS3tInP1JdgNeROoPFiyi5yXdTDChTepuIvTm0TcQfAl9Bn2TPokb6tk5zMxhvpnhI-SYQkSBJqdV5DpnIgZURSAiALlDBlTJNGQyVrtkAMDTMAGm9smBcxX4EGk8ILPJAk1rm7o0QVbngbFr12aLwLW2M21nMWiKoH3CYNaOKKXjcLR5--Cb18-fd5_6fnzP4fsrvA2cJ3F5SPaKbOHw6K8OyePl5OHiOpzeXd1cnE9Dw5lqQwZS0ZwZyQs5ZwYpqlQKLiXSmEKeCJphkbOcz1VOUQomMpWkqIRMFZ8D40Nyst27ss1zh67VVdPZ2p_UjComFMSJ8FNsO2Vs45zFQq9suczsWlPQvTld6d6c7s1pENqb89DZFkL__0uJVjtTYm0wL62XpfOm_A__BTpPeTY</recordid><startdate>201812</startdate><enddate>201812</enddate><creator>Koroteev, Yu.M.</creator><creator>Chulkov, E.V.</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>201812</creationdate><title>Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system</title><author>Koroteev, Yu.M. ; Chulkov, E.V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-20781d2c73f7b2ce1e8974377e1510d641aefd2d3b8d1e7424a869e847983b023</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Adsorbates</topic><topic>Adsorption</topic><topic>Crystal structure</topic><topic>Density functional calculations</topic><topic>Electronic structure</topic><topic>Energy gap</topic><topic>Mathematical analysis</topic><topic>Parameters</topic><topic>Platinum</topic><topic>Relativistic effects</topic><topic>Site preference (crystals)</topic><topic>Surface chemistry</topic><topic>Surface electronic structure</topic><topic>Work function</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Koroteev, Yu.M.</creatorcontrib><creatorcontrib>Chulkov, E.V.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Koroteev, Yu.M.</au><au>Chulkov, E.V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system</atitle><jtitle>Surface science</jtitle><date>2018-12</date><risdate>2018</risdate><volume>678</volume><spage>99</spage><epage>105</epage><pages>99-105</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><abstract>•Electronic structure of the Pt(111)-(√3 × √3)R30°-K surface is theoretically studied.•The K adsorption modifies the Shockley state of Pt(111) into the K localized state.•The Rashba spin-orbit coupling parameter of this state is surprisingly large.•Its value is greater than that of the Shockley state on Au(111) and Bi(111).•The K adsorption gives rise to new surface states on the Pt substrate.
We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the system are analyzed. The hcp hollow position is found to be the most favorable for K adsorption. The calculated surface relaxations and adsorption geometry are in agreement with available experimental data. It is demonstrated that the K adsorption leads to the disappearance of a number of platinum surface and resonance states in the energy region above −2 eV and to the appearance of new platinum surface features, as well as bands that are significantly localized at the adsorbate. It is found that the K adsorption 1) transforms the Shockley surface state lying in the bulk band gap near the Γ¯ point on the clean Pt surface into the state localized at the K adlayer and 2) pushes this state up in energy by about 0.17 eV relative to the bottom of the bulk band gap. It is shown that the Rashba spin-orbit strength parameter in this state is surprisingly greater than the respective parameter in the Shockley surface state on Au(111) and Bi(111).
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| subjects | Adsorbates Adsorption Crystal structure Density functional calculations Electronic structure Energy gap Mathematical analysis Parameters Platinum Relativistic effects Site preference (crystals) Surface chemistry Surface electronic structure Work function |
| title | Electronic and crystal structure of the Pt(111)-(√3 × √3)R30°-K system |
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