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Volumn 36, Issue 21, 1997, Pages 4707-4716

An Experimental and Theoretical Study of the Electronic Structure of Zinc Thiophenolate-Capped Clusters

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Indexed keywords


EID: 0000673277     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic970165h     Document Type: Article
Times cited : (32)

References (75)
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    • note
    • A molecular model of a solid is a molecule or ion whose stereochemistry and electronic structure reasonably mimic the structural arrangement and the nature of the valence (conduction) band top (bottom) of the solid itself.
  • 25
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    • Briggs, D., Seah, M. P., Eds.; Wiley: Chichester, Appendix 1
    • Seah, M. P.; Smith, G. C. In Practical Surface Analysis, 2nd ed.; Briggs, D., Seah, M. P., Eds.; Wiley: Chichester, 1990; Vol. 1, Appendix 1, pp 543-544.
    • (1990) Practical Surface Analysis, 2nd Ed. , vol.1 , pp. 543-544
    • Seah, M.P.1    Smith, G.C.2
  • 28
    • 3242741763 scopus 로고
    • Atomic Subshell Photoionization Cross Section and Asymmetry Parameteres: 1 ≤ Z ≤ 103
    • Yeh, J. J.; Lindau, I. Atomic Subshell Photoionization Cross Section and Asymmetry Parameteres: 1 ≤ Z ≤ 103. At. Data Nucl. Data Tables 1985, 32, 1.
    • (1985) At. Data Nucl. Data Tables , vol.32 , pp. 1
    • Yeh, J.J.1    Lindau, I.2
  • 41
    • 2442535901 scopus 로고    scopus 로고
    • 3CN is discussed in ref 33
    • 3CN is discussed in ref 33.
  • 45
    • 2442592743 scopus 로고    scopus 로고
    • note
    • 1g π MOs, nonbonding with respect to the interaction with S. In the adopted framework, the π character corresponds to the Z direction.
  • 47
    • 2442535902 scopus 로고    scopus 로고
    • note
    • 37 are 8.47, 9.80, and 10.54 eV, respectively.
  • 49
    • 2442467792 scopus 로고    scopus 로고
    • 2) transition is forbidden by electric dipole selection rules
    • 2) transition is forbidden by electric dipole selection rules.
  • 50
    • 2442498310 scopus 로고    scopus 로고
    • note
    • 2, lie at 0.12 and 0.17 eV, respectively.
  • 51
    • 2442597036 scopus 로고    scopus 로고
    • - carried out with basis sets b, c, and e give exactly the same results. Minor differences are limited to total energy values
    • - carried out with basis sets b, c, and e give exactly the same results. Minor differences are limited to total energy values.
  • 54
    • 2442613928 scopus 로고    scopus 로고
    • The Zn-S and S-Ph bond lengths are set at 2.36 and 1.78 Å, respectively
    • The Zn-S and S-Ph bond lengths are set at 2.36 and 1.78 Å, respectively.
  • 56
    • 2442452499 scopus 로고    scopus 로고
    • note
    • 44 to get some hints of the Ph geometry.
  • 57
    • 2442418866 scopus 로고    scopus 로고
    • note
    • Absolute energy values cannot be obtained from inspection of the DOS where the energy is scaled with respect to the HOMO. The HOMO energies are positive for 1*, 2*, and 4* as well as for 1, all of them carrying a negative charge (-2, -2, -4, and -2, respectively). In a series of preliminary numerical experiments on 1*, we verified that the inclusion of a positive, spherically symmetric, external potential had the only effect of uniformly shifting all of the energy levels at lower (negative) values. For this reason, the herein reported data have been obtained without the inclusion of any external positive potential.
  • 58
    • 2442444053 scopus 로고    scopus 로고
    • note
    • 37 because, even in the simplest case, the number of transitions to be computed was very high.
  • 59
    • 2442554942 scopus 로고    scopus 로고
    • 2-S are placed at the vertices of an octahedron
    • 2-S are placed at the vertices of an octahedron.
  • 61
    • 0042903235 scopus 로고
    • Sanderson, R. T. J. Chem. Educ. 1952, 29, 539; 1956, 33, 443.
    • (1956) J. Chem. Educ. , vol.33 , pp. 443
  • 62
    • 2442427313 scopus 로고    scopus 로고
    • 53 that LDA underbinds the 3d levels
    • 53 that LDA underbinds the 3d levels.
  • 64
    • 33845798782 scopus 로고
    • and references therein reported
    • (a) Mariano, A. N.; Hanneman, R. E. J. Appl. Phys. 1963, 34, 384 and references therein reported.
    • (1963) J. Appl. Phys. , vol.34 , pp. 384
    • Mariano, A.N.1    Hanneman, R.E.2
  • 66
    • 2442454557 scopus 로고    scopus 로고
    • d symmetry where the Zn-S and S-H bond lengths are set at 2.36 and 1.35 Å, respectively
    • d symmetry where the Zn-S and S-H bond lengths are set at 2.36 and 1.35 Å, respectively.
  • 68
    • 2442500425 scopus 로고    scopus 로고
    • note
    • - units.
  • 69
    • 2442423049 scopus 로고    scopus 로고
    • note
    • 59
  • 71
    • 2442463197 scopus 로고    scopus 로고
    • The absence of any terminal thiophenolate in 3 and the lack of any feature at λ > 270 nm reinforce the assignment we proposed for the UV spectra of 1 and 2
    • The absence of any terminal thiophenolate in 3 and the lack of any feature at λ > 270 nm reinforce the assignment we proposed for the UV spectra of 1 and 2.
  • 73
    • 2442613927 scopus 로고    scopus 로고
    • note
    • 61
  • 75
    • 2442590684 scopus 로고    scopus 로고
    • 3CN solutions of 4 are very stable and do not decompose as a function of time
    • 3CN solutions of 4 are very stable and do not decompose as a function of time.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.