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Volumn 178, Issue 4, 2005, Pages 1269-1283

Transition metal AB3 intermetallics: Structure maps based on quantum mechanical stability

Author keywords

H ckel theory; Method of moments; Quantum mechanical calculations; Structure maps; Transition metal intermetallics

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; CRYSTAL STRUCTURE; HAMILTONIANS; METHOD OF MOMENTS; QUANTUM THEORY; STRUCTURAL ANALYSIS;

EID: 15844402352     PISSN: 00224596     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jssc.2004.12.044     Document Type: Article
Times cited : (23)

References (52)
  • 35
    • 0039553325 scopus 로고    scopus 로고
    • note
    • The moment method has been previously used in treating the AuCu 3 structure. See: Carlsson, A.E. Phys. Rev. B 1991, 43, 12176-12186. In the previous work, this analysis has focused on the effect of bond angles on the fourth moment. In this paper, where we consider the differences of energy of AuCu 3 and Cr 3 Si structures, we find that these bond angles have a negligible effect; instead the numbers of triangles and squares of bonded atoms play a dominant role.
  • 51
    • 15844390911 scopus 로고    scopus 로고
    • note
    • In Fig. 11, we use the μ n 0 set of moments (Appendix A), as we are interested in the Wolfsberg-Helmholtz approximation, an energy equation normally expressed in eV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.