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Volumn 105, Issue 23, 1996, Pages 10565-10571

An ab initio study of cluster-surface interaction: Na clusters on the NaCl(001) surface

Author keywords

[No Author keywords available]

Indexed keywords


EID: 1542515809     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472769     Document Type: Article
Times cited : (44)

References (62)
  • 9
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    • M. Brack, ibid. 65, 677 (1993).
    • (1993) Ibid. , vol.65 , pp. 677
    • Brack, M.1
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    • Z. Phys. D 12, 241 (1989).
    • (1989) Z. Phys. D , vol.12 , pp. 241
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    • 0003588041 scopus 로고
    • edited by W. B. Fowler Academic, New York
    • Physics of Color Centers, edited by W. B. Fowler (Academic, New York, 1968).
    • (1968) Physics of Color Centers
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    • 0001425244 scopus 로고
    • Chem. Phys. Lett. 237, 161 (1995);
    • (1995) Chem. Phys. Lett. , vol.237 , pp. 161
  • 48
    • 85033038960 scopus 로고    scopus 로고
    • note
    • We wish to remark that it does not seem to be possible to get the correct adsorption energy directly from a single series of calculations, i.e., observing the apparent well depth of the adsorption potential by moving the adatom from the optimal adsorption site further away. No matter how far the adatom goes, there always remains a weak interaction to the substrate due to the fact that a tiny fraction of the highest occupied KS state remains at the surface (for instance, about 2% of the density is left outside when performing a spherical integration up to radius of 10 a.u. of the orbital centered 10 a.u. above the surface) which reduces the total energy. Increasing the thickness of the substrate probably tends to correct the result, verifying which however increases the computational cost more than the possible gain in the accuracy of the long-range tail in the adsorption potential. We have not studied this problem further since we are interested in phenomena occurring much closer to the surface than where the problem appears.
  • 50
    • 85033046158 scopus 로고    scopus 로고
    • Structures of the free clusters have been optimized using the same pseudopotential
    • Structures of the free clusters have been optimized using the same pseudopotential.
  • 51
    • 85033065681 scopus 로고    scopus 로고
    • note
    • 3 are not strictly planar.
  • 52
    • 85033069478 scopus 로고    scopus 로고
    • In the rest of the paper we discuss energies obtained with the LSD approximation. Including the gradient corrections does not change trends in the energetics of the clusters
    • In the rest of the paper we discuss energies obtained with the LSD approximation. Including the gradient corrections does not change trends in the energetics of the clusters.
  • 56
    • 85033063779 scopus 로고    scopus 로고
    • Figure 6 was created by using the molecular graphics program GOPENMOL developed by Leif Laaksonen, Center for Scientific Computing, Espoo, Finland
    • Figure 6 was created by using the molecular graphics program GOPENMOL developed by Leif Laaksonen, Center for Scientific Computing, Espoo, Finland.
  • 59
    • 85033056698 scopus 로고    scopus 로고
    • note
    • B is the Boltzmann constant.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.