Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

Tomonari Sumi; Yoshiko Sakai; Eisaku Miyoshi

doi:10.1103/PhysRevB.55.4755

Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

Tomonari Sumi, Yoshiko Sakai, Eisaku Miyoshi

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

Hartree-Fock and configuration-interaction calculations were performed for (Formula presented) Li and (Formula presented) LiOH, as models of Li/Cu(001) and LiOH/Cu(001), respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For (Formula presented) Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for (Formula presented) LiOH. On the other hand, simple cluster calculations without image charges gave poor results for work-function changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.

Original language	English
Pages (from-to)	4755-4760
Number of pages	6
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	55
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.55.4755
Publication status	Published - Jan 1 1997
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges",

abstract = "Hartree-Fock and configuration-interaction calculations were performed for (Formula presented) Li and (Formula presented) LiOH, as models of Li/Cu(001) and LiOH/Cu(001), respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For (Formula presented) Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for (Formula presented) LiOH. On the other hand, simple cluster calculations without image charges gave poor results for work-function changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.",

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T1 - Molecular-orbital study of Li and LiOH adsorption on a Cu(001) surface. II. Cluster-model calculations with image charges

AU - Sumi, Tomonari

AU - Sakai, Yoshiko

AU - Miyoshi, Eisaku

PY - 1997/1/1

Y1 - 1997/1/1

N2 - Hartree-Fock and configuration-interaction calculations were performed for (Formula presented) Li and (Formula presented) LiOH, as models of Li/Cu(001) and LiOH/Cu(001), respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For (Formula presented) Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for (Formula presented) LiOH. On the other hand, simple cluster calculations without image charges gave poor results for work-function changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.

AB - Hartree-Fock and configuration-interaction calculations were performed for (Formula presented) Li and (Formula presented) LiOH, as models of Li/Cu(001) and LiOH/Cu(001), respectively. To take into account the dielectric-response effect of the metal surface to external point charges, we used cluster models with image charges. For (Formula presented) Li, the calculated vibrational frequency was almost the same as that given by a cluster model without image charges, and both values agreed well with the experimental value. Image charges improved the Li-OH vibrational frequency for (Formula presented) LiOH. On the other hand, simple cluster calculations without image charges gave poor results for work-function changes upon Li and LiOH adsorption; however, by considering image charges, we obtained excellent results, were comparable to the observed values.

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