| Summary: | 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.
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