Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach

Muz I., Kurban M., Sanli K.

INORGANICA CHIMICA ACTA, cilt.474, ss.66-72, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 474
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.ica.2018.01.030
  • Dergi Adı: INORGANICA CHIMICA ACTA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.66-72
  • Anahtar Kelimeler: Boron cluster, Arsenide doping, Ab-initio calculation, Electronic structure, Stability, DENSITY-FUNCTIONAL THEORY, PHASE-TRANSITION, BP, BN, POLARIZABILITIES, 1ST-PRINCIPLES, STABILITIES, N=1-7, BAS
  • Ankara Üniversitesi Adresli: Hayır

Özet

Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped boron clusters BnAs (n = 1-9). Vertical ionization potential (VIP), vertical electron affinity (VEA), HOMO-LUMO energy gap (E-g), binding energy (E-b), chemical hardness (eta), and radial distribution functions (RDFs) of B-As and B-B interactions have also been investigated and discussed for the most stable isomers. The results show that the As-dopant atom prefers to locate in peripheral regions for the studied sizes. Arsenic atom can obviously enhance the stability of BnAs clusters. (C) 2018 Elsevier B.V. All rights reserved.