Mn doping effect on the non-linear optical properties of 2D MnAu7 Gold clusters by DFT calculations

Dalgıç S. Ş., Yılmaz M., Kandemirli F.

TURKISH PHYSICAL SOCIETY 39th INTERNATIONAL PHYSICS CONGRESS, Muğla, Türkiye, 31 Ağustos - 04 Eylül 2023, ss.89

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.89
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

Due to the potential applications of the molecular magnets of gold with Mn atom-doped, the non-linear optical (NLO) properties have been studied to define the origin of magnetism. For this purpose, the preferable site for Mn dopant in 2D MnAu7 clusters can be determined by estimating the formation energies of different doping configurations. The dipole moment, polarizability, anisotropic polarizability and hyper-polarizability have been calculated for those doping configurations. Thus, the doping configuration with the highest hyper-polarizable value has been obtained for the MnAu7 cluster to use in the cancer researches.