Electron-Stimulated Emission of Na Atoms from NaCl Nanocube Corners

TL;DR

This study uses first principles calculations to investigate how electron stimulation can cause Na atoms to emit from NaCl nanocube corners, revealing atomic-level details of the process.

Contribution

It provides the first detailed atomic-level analysis of electron-stimulated Na atom emission from NaCl nanocube corners using density functional theory.

Findings

Na atoms can be emitted from nanocube corners upon electron donation

Atomic structure of Na corner vacancy is characterized

First principles calculations elucidate emission mechanism

Abstract

We performed first principles density functional calculations and simulations of magic-size neutral NaCl nanocubes, and computed the the extraction of a Na neutral corner atom after donating an electron. The atomic structure of the resulting Na corner vacancy is presented.