An ab initio full potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of delta-plutonium

TL;DR

This study uses advanced density functional theory calculations to analyze how carbon, nitrogen, and oxygen atoms chemisorb on delta-plutonium (111) surfaces, revealing preferred binding sites, energies, and electronic property changes.

Contribution

It provides a comprehensive ab initio analysis of chemisorption on delta-plutonium surfaces, including detailed electronic structure insights and the effects on work function and magnetic moments.

Findings

Adatoms prefer hollow sites with high coordination.

Chemisorption energies are C: 6.539 eV, N: 6.714 eV, O: 8.2 eV.

Chemisorption alters work function and magnetic moments.

Abstract

Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method. All adatoms prefer to bind at the higher coordinated hollow sites, with the chemisorption energies for C, N, and O being 6.539 eV, 6.714 eV, and 8.2 eV respectively. The work function and the surface Pu magnetic moments respectively increased and decreased in all cases upon chemisorption. The partial charges inside the muffin tins spheres, difference charge density distributions, and the local density of states have been used to analyze the Pu-adatom bond interactions.