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Volumn 45, Issue 40, 2006, Pages 6681-6685

(Ca7N4)[Mx] (M = Ag, Ga, In, Tl): Linear metal chains as guests in a subnitride host

Author keywords

Ab initio calculations; Host guest systems; Nitrides; Subvalent compounds

Indexed keywords

ATOMS; MOLECULAR STRUCTURE; NITRIDES;

EID: 33750161639     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200601726     Document Type: Article
Times cited : (19)

References (31)
  • 9
    • 33750151881 scopus 로고    scopus 로고
    • Dissertation, TU Darmstadt
    • M. Ludwig, Dissertation, TU Darmstadt 1998.
    • (1998)
    • Ludwig, M.1
  • 10
    • 33750181497 scopus 로고
    • Dissertation, TU Darmstadt
    • J. Jäger, Dissertation, TU Darmstadt, 1995.
    • (1995)
    • Jäger, J.1
  • 17
    • 33750148352 scopus 로고    scopus 로고
    • note
    • 2 (Messer Griesheim, 99.999 %, purified with a Merck BTS catalyst) for 24 h at 1023 K] and the respective metals, M (Alfa, > 99.9 %) in tantalum crucibles at temperatures of 1123 K for 48 h under an Ar atmosphere (Messer Griesheim, 99.999 %, purified with a Merck BTS catalyst). Repeated reactions with intermediate regrinding and reforming of pellets were employed. Small amounts of needlelike single crystals were prepared by using a small excess of Ca in the reaction mixtures.
  • 18
    • 33750196400 scopus 로고    scopus 로고
    • note
    • -3. The x values were determined by adding up the electron density within the channels under the assumption of exclusive occupation by metal. Further details on the crystal-structure investigation may be obtained from the Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen, Germany (fax: (+49) 7247-808-666; e-mail: crysdata@fiz-karlsruhe.de), on quoting the depository numbers CSD-416506, -416502, -416501, and -416500.
  • 20
    • 33750144880 scopus 로고    scopus 로고
    • note
    • S = 1.2 mm) with field emission gun was operated at 300 kV. Selected-area electron-diffraction patterns were registered on photographic film and with a Gatan US-CCD camera (2048 x 2048 pixels). Microcrystallites appropriate for ED were prepared in a glove box (argon atmosphere) by finely crushing the polycrystalline compound. The hypersensitive specimens were mounted in standard holders and transferred to the microscope by using an inert gas shuttle system.
  • 29
    • 33645898818 scopus 로고
    • In the scalar-relativistic calculations, the exchange and correlation potential of Perdew and Wang (J. P. Perdew, Y. Wang, Phys. Rev. B 1992 45, 13 244) was used. As the basis sets, Ga (3s, 3p, 3d, 4s, 4p), Ag and In (4s, 4p, 4d, 5s, 5p), and Tl (5s, 5p, 5d, 6s, 6p) states were employed. The lower lying states were treated fully relativistically as core states. A k mesh of 1056 points (30 intervals along the chain direction) in the irreducible part of the Brillouin zone (12 000 in the full zone) was used to ensure accurate total energies, density of states and band-structure information.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 30
    • 33750195524 scopus 로고    scopus 로고
    • note
    • obs/calcd 12.5(1)/12.2 wt. %. Impurities of O, H, and C were not detected (limits of detection: C ≤ 0.1; H ≤ 0.005; O ≤ 0.05 wt %).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.