Density functional study of structures, stabilities and electronic properties of AgAuλn(λ = 0, ±1; n = 1 − 12) clusters: comparison with pure gold clusters

Ranjan, Prabhat; Chakraborty, Tanmoy; Kumar, Ajay

doi:10.2478/msp-2020-0014

Artykuł - szczegóły

Tytuł artykułu

Density functional study of structures, stabilities and electronic properties of AgAuλn(λ = 0, ±1; n = 1 − 12) clusters: comparison with pure gold clusters

Autorzy

Ranjan Prabhat , Chakraborty Tanmoy , Kumar Ajay

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.2478/msp-2020-0014

Warianty tytułu

Języki publikacji

Abstrakty

Geometrical structures, relative stabilities and electronic properties of neutral, cationic and anionic pure gold Au^λ_n+1 and Ag-doped bimetallic AgAu^λ_n(λ=0,±1;n=1−12) clusters have been systematically investigated by using density functional theory methodology. The optimized structures show that planar to three-dimensional structural transition occurs at n = 5 for cationic clusters. Due to strong relativistic effect of Au clusters, the ground state configurations of neutral and anionic bimetallic clusters favor planar geometry till n = 12. Silver atoms tend to occupy the most highly coordinated position and form the maximum number of bonds with Au atoms. The computed HOMO-LUMO energy gaps, fragmentation energies and second-order difference of energies show interesting odd-even oscillation behavior. The result indicates that AgAu₅, AgAu⁺₂₋₂ are the most stable clusters in this molecular system. The DFT based descriptors of bimetallic clusters are also discussed and compared with pure gold clusters. The high value of correlation coefficient between HOMO-LUMO energy gaps and DFT based descriptors supports our analysis. A good agreement between experimental and theoretical data has been obtained in this study.

Słowa kluczowe

density functional theory bimetallic cluster AgAu structures properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2020

Tom

Vol. 38, No. 1

Strony

97--107

Opis fizyczny

Bibliogr. 77 poz., tab., rys.

Twórcy

autor

Ranjan Prabhat

Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

autor

Chakraborty Tanmoy

tanmoy.chakraborty@jaipur.manipal.edu

Department of Chemistry, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India
Department of Chemistry, Presidency University, Bengaluru- 560064, India

autor

Kumar Ajay

Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi-Kalan, Jaipur-303007, India

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-8b049fcd-53bc-42b5-a650-c513b1e56cab