메뉴 건너뛰기




Volumn 71, Issue 7, 2005, Pages

Comparison of the bonding in Au 8 and Cu 8: A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; GOLD;

EID: 15744371642     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.073408     Document Type: Article
Times cited : (64)

References (42)
  • 2
  • 26
    • 0038218089 scopus 로고
    • Washington, D.C.
    • P. Pyykkö, Chem. Rev. (Washington, D.C.) 88, 563 (1988).
    • (1988) Chem. Rev. , vol.88 , pp. 563
    • Pyykkö, P.1
  • 27
    • 15744398658 scopus 로고    scopus 로고
    • Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C.)
    • 2 configuration.
    • (1998) Atomic Energy Levels
  • 34
    • 15744401593 scopus 로고    scopus 로고
    • note
    • Potentials were generated within both the LDA and PBE, to be consistent with the exchange-correlation functional used in the calculations. For copper, core radii of s(1.09), p(1.22), and d(1.08) Å were used. For gold, the core radii were s(1.23), p(1.23), and d(0.78) Å (Ref. 9). The Au potential including the semicore was constructed with core radii: s(0.58), p(0.64), and d(0.65) Å.
  • 35
    • 15744395569 scopus 로고    scopus 로고
    • IBM Corp 1990-2001, MPI fuer Festkoerperforschung Stuttgart 1997-2001
    • Computer code CPMD v3.9, IBM Corp 1990-2001, MPI fuer Festkoerperforschung Stuttgart 1997-2001.
    • Computer Code CPMD V3.9
  • 40
    • 34447260582 scopus 로고
    • One of the computational differences between the present work together with Ref. 22 compared to Ref. 24 is the use of an all-electron description in Ref. 24. To investigate if this is the reason for the disagreement, a set of all-electron calculations was performed using numerical basis functions (double numerical with polarization functions) [B. Delley, J. Chem. Phys. 92, 508 (1992)]. Our all-electron results are in excellent agreement with the pseudopotential results (within 0.01 eV).
    • (1992) J. Chem. Phys. , vol.92 , pp. 508
    • Delley, B.1
  • 41
    • 15744369981 scopus 로고    scopus 로고
    • note
    • In Ref. 10 the index was calculated as a sum over occupied states of multiplied s and d weights obtained by projecting the Kohn-Sham orbitals on the corresponding spherical harmonics. The integration was performed on a sphere with a radius of half the average bond distance in the cluster.
  • 42
    • 15744382688 scopus 로고    scopus 로고
    • note
    • -. The small difference in absolute values of the hybridization indices could be attributed to the different projection schemes.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.