메뉴 건너뛰기




Volumn 43, Issue 9, 2004, Pages 1088-1092

Ae[Be2N2]: Nitridoberyllates of the heavier alkaline-earth metals

Author keywords

Ab initio calculations; Electron localization function; Layered compounds; Nitridoberyllates; Propellanes

Indexed keywords

BONDING; CALCIUM; NEGATIVE IONS; NITROGEN; PLANERS;

EID: 4544281389     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200352796     Document Type: Article
Times cited : (15)

References (38)
  • 4
    • 0037007890 scopus 로고    scopus 로고
    • Yu. Prots, G. Auffermann, M. Tovar, R. Kniep, Angew. Chem. 2002, 114, 2392; Angew. Chem. Int. Ed. 2002, 41, 2288.
    • (2002) Angew. Chem. Int. Ed. , vol.41 , pp. 2288
  • 13
    • 0012902177 scopus 로고    scopus 로고
    • STOE & Cie GmbH, Darmstadt
    • 2] at 298K: tetragonal, space group: I4/mcm, a = 5.66.46(5) pm, c = 839.42(9) pm. 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-413356, CSD-413357, and CSD-413358). a) STOE WinXPOW, Version 1.2, STOE & Cie GmbH, Darmstadt;
    • STOE WinXPOW, Version 1.2
  • 17
    • 0034677013 scopus 로고    scopus 로고
    • J. Van Dujin, K. Suzuki, J. P. Attfield, Angew. Chem. 2000, 112, 373; Angew. Chem. Int. Ed. 2000, 39, 365.
    • (2000) Angew. Chem. Int. Ed. , vol.39 , pp. 365
  • 19
    • 33645898818 scopus 로고
    • A full potential method is necessary for a meaningful energetic comparison of different structures. In the scalar relativistic calculations we used the exchange and correlation potential of Perdew and Wang.[15a] Ca(3s, 3p, 4s, 4p, 4d), Be and N (2s, 2p, 3d) states were chosen as the basis sets. Lower lying states were treated as core states. The 3d states of Ca, Be, and N were taken into account to increase the completeness of the basis set. The inclusion of the Ca 3s and 3p states in the valence states was necessary to account for non-negligible core-core overlaps. The spatial extension of the basis orbitals, controlled by a confining potential,[15b] was optimized to minimize the total energy. A k-mesh of 196 points in the irreducible part of the Brillouin zone was used. Convergency with respect to k-points and basis sets were carefully checked. a) J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13 244;
    • (1992) Phys. Rev. B , vol.45
    • Perdew, J.P.1    Wang, Y.2
  • 24
    • 36549100412 scopus 로고
    • A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397-5403; A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, H. G. von Schnering, Angew. Chem. 1992, 104, 186-188; Angew. Chem. Int. Ed. Engl. 1992, 31, 187-188.
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397-5403
    • Becke, A.D.1    Edgecombe, K.E.2
  • 26
    • 33745374559 scopus 로고
    • A. D. Becke, K. E. Edgecombe, J. Chem. Phys. 1990, 92, 5397-5403; A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss, H. G. von Schnering, Angew. Chem. 1992, 104, 186-188; Angew. Chem. Int. Ed. Engl. 1992, 31, 187-188.
    • (1992) Angew. Chem. Int. Ed. Engl. , vol.31 , pp. 187-188
  • 28
    • 4544268651 scopus 로고    scopus 로고
    • note
    • 2: r(Sr) = 2.143, r(Be) = 0.926, r(N) = 0.941, r(E) = 1.046.
  • 29
    • 4544387245 scopus 로고    scopus 로고
    • Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
    • M. Kohout, Program Basin, Version 2.4, Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, 2003.
    • (2003) Program Basin, Version 2.4
    • Kohout, M.1
  • 32
    • 4243241308 scopus 로고    scopus 로고
    • Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden
    • b) M. Kohout, Program dgrid, Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, 2003.
    • (2003) Program Dgrid
    • Kohout, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.