- J-STAGEトップ
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- 表面科学
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- 19 巻 (1998) 3 号
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- 書誌
アルカリ原子吸着金属表面の超構造
第一原理からのアプローチ
ジャーナル
フリー
1998 年 19 巻 3 号 p. 167-172
詳細
- 発行日: 1998/03/10 受付日: 1997/11/06 J-STAGE公開日: 2009/08/07 受理日: 1997/11/06 早期公開日: - 改訂日: -
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訂正情報
訂正日: 2009/08/07 訂正理由: - 訂正箇所: 論文抄録 訂正内容: Wrong : Several kinds of super structure have been recently observed by LEED measurements in alkali-atom adsorbed metal surfaces and attributed to substitutional adsorption in addition to simple adatom one. A first-principles study on the stable structure and its stability of such alkali-adsorbed systems, Cu(001)-Li and Al(001)-Na, is reviewed. Assuming the alkali-atom coverage of 0.5 and considering simple-adatom type c(2×2) and substitutional (2×1) and c(2×2) geometry, the most stable structure of Cu(001)-Li and Al(001)-Na is found to be substitutional (2×1) and c(2×2), respectively, being consistent with experiments. Mechanism of the stability is interpreted in terms of surface-vacancy formation and chemical bond formation. In any cases, the energy difference between these adsorbed systems is quite small (the order of 0.1 eV per adatom or less) and a complicated phase diagram may be possibly expected.
Right : Several kinds of super structure have been recently observed by LEED measurements in alkali-atom adsorbed metal surfaces and attributed to substitutional adsorption in addition to simple adatom one. A first-principles study on the stable structure and its stability of such alkali-adsorbed systems, Cu(001)-Li and Al(001)-Na, is reviewed. Assuming the alkali-atom coverage of 0.5 and considering simple-adatom type c(2×2) and substitutional (2×1) and c(2×2) geometry, the most stable structure of Cu(001)-Li and Al(001)-Na is found to be substitutional (2×1) and c(2×2), respectively, being consistent with experiments. Mechanism of the stability is interpreted in terms of surface-vacancy formation and chemical bond formation. In any cases, the energy difference between these adsorbed systems is quite small (the order of 0.1 eV per adatom or less) and a complicated phase diagram may be possibly expected.
訂正日: 2009/08/07 訂正理由: - 訂正箇所: 引用文献情報 訂正内容: Wrong : 1) P. Hohenberg and W. Kohn: Phys. Rev. B 136, 664 (1964).
2) W. Kohn and L.J. Sham: Phys. Rev. B 140, 1133 (1965).
3) R.O. Jones and O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989).
4) E. Wimmer, H. Krakauer, M. Weinert and A.J. Freeman: Phys. Rev. B 24, 864 (1981).
5) J.M. Soler and A.R. Williams: Phys. Rev. B 40, 1560 (1989).
6) J.M. Soler and A.R. Williams: Phys. Rev. B 42, 9728 (1990).
7) R. Yu, D. Singh and H. Krakauer: Phys. Rev. B 43, 6411 (1991).
8) S. Goedecker and K. Maschke: Phys. Rev. B 45, 1597 (1992).
9) T. Oguchi: “Interatomic Potentials and Structural Stability”, ed. by K. Terakura and H. Akai (Springer-Verlag, 1993) p.33.
10) P.E. Blöchl: Phys. Rev. B 50, 17953 (1994).
11) H. Tochihara and S. Mizuno: Surf. Sci. 279, 89 (1992).
12) H. Tochihara and S. Mizuno: Surf. Sci. 287/288, 423 (1993).
13) S. Mizuno, H. Tochihara and T. Kawamura: Surf. Sci. 292, L 811 (1993).
14) S. Mizuno, H. Tochihara and T. Kawamura: Suf. Sci. 293, 239 (1993).
15) S. Mizuno, H. Tochihara, A. Barbieri and M.A. Van Hove: Phys. Rev. B 51, 1969 (1995).
16) S. Mizuno, H. Tochihara, A. Barbieri and M.A. Van Hove: Phys. Rev. B 52, R 11658 (1995).
17) J.N. Andersen, E. Lundgren, R. Nyholm and M. Qvarford: Phys. Rev. B 46, 12784 (1992).
18) S. Aminpirooz, A. Schmalz, N. Pangher, J. Haase, M.M. Nielsen, D.R. Batchelor, E. Bogh and D.L Adams: Phys, Rev. B 46, 15594 (1992).
19) T. Oguchi and N. Hamada: J. Phys. Soc. Jpn. 66, 2751 (1997).
20) I. Ohsaki and T. Oguchi: J. Phys. Soc. Jpn. 67 (1998) in press.
21) S. Quassowski and K. Hermann: preprint.
22) C. Stampfl, J. Neugebauer and M. Scheffler: Surf. Rev. Lett. 1, 213 (1994).
Right : 1) P. Hohenberg and W. Kohn: Phys. Rev. B 136, 664 (1964).
2) W. Kohn and L.J. Sham: Phys. Rev. B 140, 1133 (1965).
3) R.O. Jones and O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989).
4) E. Wimmer, H. Krakauer, M. Weinert and A.J. Freeman: Phys. Rev. B 24, 864 (1981).
5) J.M. Soler and A.R. Williams: Phys. Rev. B 40, 1560 (1989).
6) J.M. Soler and A.R. Williams: Phys. Rev. B 42, 9728 (1990).
7) R. Yu, D. Singh and H. Krakauer: Phys. Rev. B 43, 6411 (1991).
8) S. Goedecker and K. Maschke: Phys. Rev. B 45, 1597 (1992).
9) T. Oguchi: “Interatomic Potentials and Structural Stability”, ed. by K. Terakura and H. Akai (Springer-Verlag, 1993) p.33.
10) P.E. Blöchl: Phys. Rev. B 50, 17953 (1994).
11) H. Tochihara and S. Mizuno: Surf. Sci. 279, 89 (1992).
12) H. Tochihara and S. Mizuno: Surf. Sci. 287/288, 423 (1993).
13) S. Mizuno, H. Tochihara and T. Kawamura: Surf. Sci. 292, L 811 (1993).
14) S. Mizuno, H. Tochihara and T. Kawamura: Suf. Sci. 293, 239 (1993).
15) S. Mizuno, H. Tochihara, A. Barbieri and M.A. Van Hove: Phys. Rev. B 51, 1969 (1995).
16) S. Mizuno, H. Tochihara, A. Barbieri and M.A. Van Hove: Phys. Rev. B 52, R 11658 (1995).
17) J.N. Andersen, E. Lundgren, R. Nyholm and M. Qvarford: Phys. Rev. B 46, 12784 (1992).
18) S. Aminpirooz, A. Schmalz, N. Pangher, J. Haase, M.M. Nielsen, D.R. Batchelor, E. Bogh and D.L Adams: Phys, Rev. B 46, 15594 (1992).
19) T. Oguchi and N. Hamada: J. Phys. Soc. Jpn. 66, 2751 (1997).
20) I. Ohsaki and T. Oguchi: J. Phys. Soc. Jpn. 67 (1998) in press.
21) S. Quassowski and K. Hermann: preprint.
22) C. Stampfl, J. Neugebauer and M. Scheffler: Surf. Rev. Lett. 1, 213 (1994).
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