Conductance oscillations in zigzag platinum chains

TL;DR

This study uses first principles simulations to analyze the structural, electronic, and transport properties of monoatomic platinum chains, revealing how conductance varies with chain configuration and length.

Contribution

It provides a detailed first-principles analysis of conductance oscillations and structural behavior in zigzag platinum chains, highlighting new insights into their transport properties.

Findings

Most stable configuration is zigzag that straightens when stretched

Conductance decreases monotonically with chain length at equilibrium

Conductance oscillates during chain stretching due to channel opening and closing

Abstract

Using first principles simulations we perform a detailed study of the structural, electronic and transport properties of monoatomic platinum chains, sandwiched between platinum electrodes. First we demonstrate that the most stable atomic configuration corresponds to a zigzag arrangement that gradually straightens as the chains are stretched. Secondly, we find that the conductance at equilibrium atomic spacing does not oscillate with the number of atoms $n$ in the chain, but instead decreases almost monotonically with $n$. In contrast, the conductances of chains of fixed $n$ oscillate as the end atoms are pulled apart, due to the gradual closing and opening of conductance channels as the chain straightens.