Influence of U doping on the growth behavior, electronic structure and magnetic properties of Pdn (n = 1–12) clusters: a first principles study

Debabrata Chattaraj; Suresh Chandra Parida; Smruti Dash; Chiranjib Majumder

doi:10.1140/epjd/e2014-50080-0

EPJ

a
b
c
d
e
ap
st
h
plus
ds
pv
ti
qt
am
n

2022 Impact factor 1.8

Atomic, Molecular, Optical and Plasma Physics

Eur. Phys. J. D (2014) 68: 302
https://doi.org/10.1140/epjd/e2014-50080-0

Regular Article

Influence of U doping on the growth behavior, electronic structure and magnetic properties of Pd_n (n = 1–12) clusters: a first principles study^*

Debabrata Chattaraj¹, Suresh Chandra Parida¹, Smruti Dash¹ and Chiranjib Majumder²^a

¹ Product Development Division, Bhabha Atomic Research Centre, Trombay, 400 085 Mumbai, India
² Chemistry Division, Bhabha Atomic Research Centre, Trombay, 400 085 Mumbai, India

^a e-mail: chimaju@barc.gov.in

Received: 27 January 2014
Received in final form: 7 July 2014
Published online: 21 October 2014

Abstract

The influence of U doping on the structural, electronic and magnetic properties of Pd_n clusters was investigated using the spin-polarized DFT including the spin-orbit coupling term. The results reveal significant alterations in the geometry of the Pd_n clusters in presence of U. Unlike Pd_n, where 3D structure onsets at n = 4, for UPd_n−1 cluster, it is at n = 6. The energetics of Pd_n and UPd_n−1 clusters suggests that the incorporation of U in Pd_n clusters not only improves the stability but also quenches the unusual magnetic moment of Pd_n clusters. These features have been explained by the strong f-d orbitals interactions.