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Volumn 131, Issue 6, 2009, Pages 2199-2207

Element lines: Bonding in the ternary gold polyphosphides, Au 2MP2 with M = Pb, Tl, or Hg

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON COUNT; ELEMENT LINES; HG ATOMS; ISOLATED ELEMENTS; MERCURY ATOMS; METALLICITY; PARALLEL CHANNEL; PEIERLS; POLYPHOSPHIDES; THEORETICAL STUDY; THERMAL PARAMETERS; ZEROVALENT;

EID: 67849087208     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja806884a     Document Type: Article
Times cited : (21)

References (47)
  • 19
    • 84891737627 scopus 로고    scopus 로고
    • Landrum, G. A. Viewkel, Version 3.0. Viewkel is distributed as part of the YAeHMOP extended Hiickel molecular orbital package and is freely available on the Internet at
    • Landrum, G. A. Viewkel, Version 3.0. Viewkel is distributed as part of the YAeHMOP extended Hiickel molecular orbital package and is freely available on the Internet at http://overlap.chem.cornell.edu:8080/YAeHMOP.html.
  • 20
    • 84891748924 scopus 로고    scopus 로고
    • The RWIGS values for Pb (1.725 Å), P (1.233 Å), and Au (1.503 Å) are the default parameters from the pseudopotential file. There are real problems with VASP projected DOS values not adding up to the total DOS.
    • The RWIGS values for Pb (1.725 Å), P (1.233 Å), and Au (1.503 Å) are the default parameters from the pseudopotential file. There are real problems with VASP projected DOS values not adding up to the total DOS.
  • 24
    • 84891746252 scopus 로고    scopus 로고
    • Pb=Pb bonds are trans-bent pyramidalized; the computations here are for both a planar and trans-bent pyramidalized geometry.
    • Pb=Pb bonds are trans-bent pyramidalized; the computations here are for both a planar and trans-bent pyramidalized geometry.
  • 35
    • 84891739244 scopus 로고    scopus 로고
    • Note the difference in these curves for the Pb single and double bond models of the structures, inset in Figure 5; the isolated line for Pb features some multiple bonding.
    • Note the difference in these curves for the Pb single and double bond models of the structures, inset in Figure 5; the isolated line for Pb features some multiple bonding.
  • 37
    • 84891744299 scopus 로고    scopus 로고
    • We have found instances in elemental structures where variants of a structure are nearly equal (or possibly lower) in energy to the observed bulk structures work to be reported elsewhere, not that they will be easy to make
    • We have found instances in elemental structures where variants of a structure are nearly equal (or possibly lower) in energy to the observed bulk structures (work to be reported elsewhere): not that they will be easy to make.
  • 43
    • 84891742095 scopus 로고    scopus 로고
    • The geometries of the channel are not changed, and the M-M distanci is held constant (Pb-Pb = 3.20 Å Tl-Tl = 3.19 Å Hg-Hg = 3.K Å).
    • The geometries of the channel are not changed, and the M-M distanci is held constant (Pb-Pb = 3.20 Å Tl-Tl = 3.19 Å Hg-Hg = 3.K Å).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.