DSpace Repository

Browsing Elektronik ve Haberleşme Mühendisliği Bölümü by Subject "Density Functional Theory"

Browsing Elektronik ve Haberleşme Mühendisliği Bölümü by Subject "Density Functional Theory"

Sort by: Order: Results:

  • Density functional study of AlBn clusters for n=1-14 
    Böyükata, Mustafa; Güvenç, Büşra (Elsevier Science S A, 2011-03-17)
    Density functional theory (DFT) B3LYP at 6-311++G(d,p) level is employed to optimize the structures of AlBn (n = 1-14) microclusters. Analysis of the energetic and structural stability of these clusters and their various ...
  • Density functional study of physical and chemical properties of nano size Boron Clusters: B-n (n=13-20) 
    Atış, Murat; Özdoğan, Cem; Güvenç, Büşra (Chinese Physical Soc, 2009-08)
    Boron is an element that has ability to build strong and highly directional bonds with boron itself. As a result, boron atoms form diverse structural motifs, ultimately can yield distinct nano structures, such as planar, ...
  • Dft Study of Al Doped Cage B12hn Clusters 
    Böyükata, Mustafa; Güvenç, Ziya B. (Pergamon-Elsevier Science LTD, 2011-07)
    Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n <= 12 and AlB12Hn for up to n <= 13. Moreover, the computations has been ...
  • Structure and energetic of Bn (n 2–12) clusters: electronic structure calculations 
    Atış, Murat; Özdoğan, Cem; Güvenç, Ziya B. (Wiley-Blackwell, 2007-03-05)
    The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital–lowest unoccupied molecular orbital ...