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Volumn 11, Issue 9, 2010, Pages 1944-1950

Two-, one-, and zero-dimensional elemental nanostructures based on Ge9-clusters

Author keywords

Density functional calculations; Germanium; Mesoporous materials; Nanostructures; Zintl anions

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ENERGY GAP; GERMANIUM; NANOSTRUCTURES; QUANTUM CHEMISTRY; SEMICONDUCTING GERMANIUM; ZEOLITES;

EID: 77953956117     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200900987     Document Type: Article
Times cited : (31)

References (54)
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    • Eds.: P. Braunstein, L. A. Oro, P. R. Raithby), Wiley-VCH Verlag, Weinheim
    • T. F. Fässler, in Metal Clusters in Chemistry, (Eds.: P. Braunstein, L. A. Oro, P. R. Raithby), Wiley-VCH Verlag, Weinheim, 1999, pp. 1612-1642
    • (1999) In Metal Clusters In Chemistry , pp. 1612-1642
    • Fässler, T.F.1
  • 23
    • 33745606713 scopus 로고    scopus 로고
    • A. Stein, Nature 2006, 441, 1055-1056
    • (2006) Nature , vol.441 , pp. 1055-1056
    • Stein, A.1
  • 37
    • 77953931888 scopus 로고    scopus 로고
    • CRYSTAL basis set library at
    • CRYSTAL basis set library at http://www.crystal.unito.it.
  • 45
    • 65249132086 scopus 로고    scopus 로고
    • POW 2.08, Darmstadt, Germany
    • POW 2.08, STOE & Cie GmbH, Darmstadt, Germany, 2003.
    • (2003) STOE & Cie GmbH
  • 46
    • 77953924233 scopus 로고    scopus 로고
    • Calculation performed at the B3LYP level of theory using a 6-21G* basis set optimized for periodic calculations (cf. CRYSTAL basis set library at
    • Calculation performed at the B3LYP level of theory using a 6-21G* basis set optimized for periodic calculations (cf. CRYSTAL basis set library at http://www.crystal.unito.it).
  • 48
    • 77953955112 scopus 로고    scopus 로고
    • n}-sheet with the same truncated basis set
    • Due to a software-imposed limit of 10000 basis functions per unit cell, a truncated basis set had to be used for {11 [Ge9]48n}. Two sets of d-functions were removed, resulting in a {97631/7631/6} contraction. The relative energy was then estimated by comparison to the energy obtained for the {21 [Ge9]n}-sheet with the same truncated basis set.
  • 49
    • 77953928447 scopus 로고    scopus 로고
    • 1), which disappeared when the frequencies were also checked with def-SVP basis set designed for molecular calculations (ref. [14])
    • 1), which disappeared when the frequencies were also checked with def-SVP basis set designed for molecular calculations (ref. [14]).
  • 53
    • 77953944762 scopus 로고    scopus 로고
    • d =0.207 taken from ref. [14]. A Monkhorst-Pack shrinking factor (SHRINK) of 8 was used in the calculation of the cubic structure
    • For Ga, we used a {864111/64111/41} basis set optimized for periodic calculations (cf. CRYSTAL basis set library at http://www.crystal.unito.it), augmented with one additional d-polarization function with an exponent of ad =0.207 taken from ref. [14]. A Monkhorst-Pack shrinking factor (SHRINK) of 8 was used in the calculation of the cubic structure.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.