Structures of Si and Ge nanowires in the sub-nanometer range

TL;DR

This study uses ab-initio methods to analyze the stability and structure of Si and Ge nanowires below 1.2 nm diameter, revealing size-dependent structural transformations and stability crossover points.

Contribution

It provides the first detailed ab-initio analysis of various Si and Ge nanowire structures in the sub-nanometer range, identifying stability regimes and structural preferences.

Findings

Diamond nanowires are unstable below 1 nm diameter.

Filled-fullerene wires are most stable between 0.8 and 1 nm.

Hexagonal structures are stable at around 0.5 nm diameter.

Abstract

We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like structures. We find that the diamond structure nanowires are unstable for diameters smaller than 1 nm, and undergo considerable structural transformations towards amorphous-like wires. Such instability is consistent with a continuum model that predicts, for both Si and Ge, a stability crossover between diamond and high-density-structure nanowires for diameters smaller than 1 nm. For diameters between 0.8 nm and 1 nm, filled-fullerene wires are the most stable ones. For even smaller diameters (d~0.5 nm), we find that a simple hexagonal structure is particularly stable for both Si and Ge.