Pb chains on reconstructed Si(335) surface

TL;DR

This study uses density-functional theory to analyze the structural and electronic properties of Pb-decorated Si(335)-Au surfaces, revealing one-dimensional metallic behavior and structural features consistent with experimental data.

Contribution

It provides a detailed atomic model of Pb chains on Si(335)-Au surfaces and confirms their electronic properties through theoretical calculations matching experimental observations.

Findings

Pb atoms form monoatomic chains 0.2 nm above the surface

Pb presence causes rebonding of Si atoms at the step edge

Electronic band structure shows one-dimensional metallic character

Abstract

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with STM data, and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.