A semi-empirical effective medium theory for metals and alloys

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fee metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.
Original languageEnglish
JournalSurface Science
Volume366
Issue number2
Pages (from-to)394-402
ISSN0039-6028
DOIs
Publication statusPublished - 1996

Cite this

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title = "A semi-empirical effective medium theory for metals and alloys",
abstract = "A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fee metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.",
author = "Jacobsen, {Karsten wedel} and Per Stoltze and N{\o}rskov, {Jens kehlet}",
year = "1996",
doi = "10.1016/0039-6028(96)00816-3",
language = "English",
volume = "366",
pages = "394--402",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "2",

}

A semi-empirical effective medium theory for metals and alloys. / Jacobsen, Karsten wedel; Stoltze, Per; Nørskov, Jens kehlet.

In: Surface Science, Vol. 366, No. 2, 1996, p. 394-402.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - A semi-empirical effective medium theory for metals and alloys

AU - Jacobsen, Karsten wedel

AU - Stoltze, Per

AU - Nørskov, Jens kehlet

PY - 1996

Y1 - 1996

N2 - A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fee metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

AB - A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fee metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

U2 - 10.1016/0039-6028(96)00816-3

DO - 10.1016/0039-6028(96)00816-3

M3 - Journal article

VL - 366

SP - 394

EP - 402

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2

ER -