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Volumn 112, Issue 5, 2000, Pages 2444-2451

Chemisorption of NH3 on Si(100)-(2 x 1): A study by first-principles ab initio and density functional theory

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[No Author keywords available]

Indexed keywords


EID: 0001537946     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480810     Document Type: Article
Times cited : (24)

References (40)
  • 9
    • 0345910939 scopus 로고
    • edited by M. Grunze and H. J. Kreuzer Springer, New York
    • W. H. Weinberg, in Kinetics of Interface Reactions, edited by M. Grunze and H. J. Kreuzer (Springer, New York, 1987), p. 84.
    • (1987) Kinetics of Interface Reactions , pp. 84
    • Weinberg, W.H.1
  • 15
    • 21344460444 scopus 로고    scopus 로고
    • edited by I. Prigogine and S. A. Rice Wiley, New York
    • D. J. Doren, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. 95, p. 1.
    • (1996) Advances in Chemical Physics , vol.95 , pp. 1
    • Doren, D.J.1
  • 32
    • 0347172330 scopus 로고    scopus 로고
    • For adsorption at the cave (valley) site (see Fig. 1 of Ref. 10), the Si-N distance is 2.25 Å (2.37 Å)
    • For adsorption at the cave (valley) site (see Fig. 1 of Ref. 10), the Si-N distance is 2.25 Å (2.37 Å).
  • 33
    • 0347172331 scopus 로고    scopus 로고
    • However, we were unable to obtain the structure by Fattal et al. at the B3LYP/6-311 + G* level of theory
    • However, we were unable to obtain the structure by Fattal et al. at the B3LYP/6-311 + G* level of theory.
  • 35
    • 0346542063 scopus 로고    scopus 로고
    • At the B3LYP/6-31G* level of theory, the difference in Mulliken (natural) charges of the two surface Sis for the bare dimer is 0.054 e (0.181 e), whereas that for the molecularly adsorbed structure is 0.110 e (0.582 e)
    • At the B3LYP/6-31G* level of theory, the difference in Mulliken (natural) charges of the two surface Sis for the bare dimer is 0.054 e (0.181 e), whereas that for the molecularly adsorbed structure is 0.110 e (0.582 e).
  • 40
    • 0345910938 scopus 로고    scopus 로고
    • 2 fragment in the one-dimer dissociatively chemisorbed structure bears a Mulliken charge of 0.360 e
    • 2 fragment in the one-dimer dissociatively chemisorbed structure bears a Mulliken charge of 0.360 e.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.