VIBRATIONAL MODES IN SMALL Ag-n, Au-n CLUSTERS: A FIRST PRINCIPLE CALCULATION


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Aktuerk O. U., GÜLSEREN O., TOMAK M.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, cilt.23, sa.31, ss.5819-5834, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 23 Sayı: 31
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1142/s0217979209053436
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.5819-5834
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Although the stable structures and other physical properties of small Ag-n and Au-n, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Ag-n and Au-n, is studied up to eight atoms. Pure Au-n and Ag-n clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time.