Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations
The structural stability of <i>M</i>/Ag(111)–<inline-formula><math display="inline"><semantics><mrow><mfenced><mrow><msqrt><mn>3</mn></msqrt><mo>×</mo><msqrt><mn>3</mn></msqrt></m...
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MDPI AG
2020-10-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/13/19/4444 |
| _version_ | 1797551623890796544 |
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| author | Monika Nur Naoya Yamaguchi Fumiyuki Ishii |
| author_facet | Monika Nur Naoya Yamaguchi Fumiyuki Ishii |
| author_sort | Monika Nur |
| collection | DOAJ |
| description | The structural stability of <i>M</i>/Ag(111)–<inline-formula><math display="inline"><semantics><mrow><mfenced><mrow><msqrt><mn>3</mn></msqrt><mo>×</mo><msqrt><mn>3</mn></msqrt></mrow></mfenced><mi>R</mi><mn>30</mn><mo>°</mo><mo> </mo></mrow></semantics></math></inline-formula> surface alloys is systematically investigated by using first-principles calculations, where <i>M</i> is a member of group III (B, Al, Ga, In, Tl), IV (C, Si, Ge, Sn, Pb), and V (N, P, As, Sb, Bi) elements. We focus on the corrugation parameter <i>d</i> which is determined by the height of the <i>M</i> atom from the Ag atom in the plane of the top-most atom, and the relation between atomic radii and corrugations in <i>M</i>/Ag(111) is obtained. The tendencies of the corrugation parameter <i>d</i> can be understood by using a simple hard spherical atomic model. We introduce a new type of atomic radii determined by the corrugation in surface alloys, <i>surface alloy atomic radii</i>, which can be useful for rapid predictions of the structures of surface alloys, not only for <i>M</i>/Ag (111)–<inline-formula><math display="inline"><semantics><mrow><mfenced><mrow><msqrt><mn>3</mn></msqrt><mo>×</mo><msqrt><mn>3</mn></msqrt></mrow></mfenced><mi>R</mi><mn>30</mn><mo>°</mo></mrow></semantics></math></inline-formula> systems but also for other surface alloys. |
| first_indexed | 2024-03-10T15:47:47Z |
| format | Article |
| id | doaj.art-5f07f9d6937f49a38fd8c548df449758 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T15:47:47Z |
| publishDate | 2020-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-5f07f9d6937f49a38fd8c548df4497582023-11-20T16:17:04ZengMDPI AGMaterials1996-19442020-10-011319444410.3390/ma13194444Simple Model for Corrugation in Surface Alloys Based on First-Principles CalculationsMonika Nur0Naoya Yamaguchi1Fumiyuki Ishii2Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, JapanNanomaterials Research Institute, Kanazawa University, Kakuma, Kanazawa 920-1192, JapanNanomaterials Research Institute, Kanazawa University, Kakuma, Kanazawa 920-1192, JapanThe structural stability of <i>M</i>/Ag(111)–<inline-formula><math display="inline"><semantics><mrow><mfenced><mrow><msqrt><mn>3</mn></msqrt><mo>×</mo><msqrt><mn>3</mn></msqrt></mrow></mfenced><mi>R</mi><mn>30</mn><mo>°</mo><mo> </mo></mrow></semantics></math></inline-formula> surface alloys is systematically investigated by using first-principles calculations, where <i>M</i> is a member of group III (B, Al, Ga, In, Tl), IV (C, Si, Ge, Sn, Pb), and V (N, P, As, Sb, Bi) elements. We focus on the corrugation parameter <i>d</i> which is determined by the height of the <i>M</i> atom from the Ag atom in the plane of the top-most atom, and the relation between atomic radii and corrugations in <i>M</i>/Ag(111) is obtained. The tendencies of the corrugation parameter <i>d</i> can be understood by using a simple hard spherical atomic model. We introduce a new type of atomic radii determined by the corrugation in surface alloys, <i>surface alloy atomic radii</i>, which can be useful for rapid predictions of the structures of surface alloys, not only for <i>M</i>/Ag (111)–<inline-formula><math display="inline"><semantics><mrow><mfenced><mrow><msqrt><mn>3</mn></msqrt><mo>×</mo><msqrt><mn>3</mn></msqrt></mrow></mfenced><mi>R</mi><mn>30</mn><mo>°</mo></mrow></semantics></math></inline-formula> systems but also for other surface alloys.https://www.mdpi.com/1996-1944/13/19/4444first-principles calculationsurface alloyscorrugationatomic radii |
| spellingShingle | Monika Nur Naoya Yamaguchi Fumiyuki Ishii Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations Materials first-principles calculation surface alloys corrugation atomic radii |
| title | Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations |
| title_full | Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations |
| title_fullStr | Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations |
| title_full_unstemmed | Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations |
| title_short | Simple Model for Corrugation in Surface Alloys Based on First-Principles Calculations |
| title_sort | simple model for corrugation in surface alloys based on first principles calculations |
| topic | first-principles calculation surface alloys corrugation atomic radii |
| url | https://www.mdpi.com/1996-1944/13/19/4444 |
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