Connector model for describing many-body interactions at surfaces

Yogesh Tiwary, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

First-principles calculations based on density-functional theory indicate that high-order many-body interactions are significant in Al clusters on Al(110) and Al(100). The large number of many-body interactions renders a full-lattice-gas approach ineffective for such systems. To simplify the description of adsorbate interactions, we utilize two different schemes. First, we find effective parameters for Al adatom interactions using the leave-one-out cross-validation method. Second, we propose the connector model, which is based on additive single-atom connector units. The central idea of the connector model is to combine groups of many-body interactions into important structural units (e.g., step edges) that have a single interaction energy. We find that the connector model is more accurate and efficient in representing high-order many-body interactions than the traditional lattice-gas approach and it may be suitable for describing a variety of surface phenomena such as thin-film and crystal growth, adsorption, phase transitions, and catalysis at surfaces.

Original languageEnglish (US)
Article number205418
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number20
DOIs
StatePublished - Nov 12 2008

Fingerprint

connectors
Gases
Surface phenomena
Adatoms
interactions
Film growth
Adsorbates
Crystallization
Crystal growth
Catalysis
Density functional theory
Phase transitions
Adsorption
Thin films
Atoms
gases
adatoms
catalysis
crystal growth
density functional theory

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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Connector model for describing many-body interactions at surfaces. / Tiwary, Yogesh; Fichthorn, Kristen Ann.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 78, No. 20, 205418, 12.11.2008.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Fichthorn, Kristen Ann

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