Charge-induced restructuring and decomposition of bucky-diamonds

Lin Lai*, Amanda S. Barnard

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Due to the small number of atoms in nanostructures, additional charge is likely to cause significant changes in their structure and properties. Here, we examine the charge-dependent structural evolution of individual bucky-diamonds, which have been proposed as a promising candidate for biological and medical applications, using self-consistent charge density functional based tight-binding simulations. We find that there exists a threshold of excess charge for each model bucky-diamond, above which destruction of the structures ensues. Our results also reveal the existence of a phase transition between bucky-diamonds and onion-like carbon below the failure threshold.

Original languageEnglish
Pages (from-to)13141-13147
Number of pages7
JournalJournal of Materials Chemistry
Volume22
Issue number26
DOIs
Publication statusPublished - 14 Jul 2012
Externally publishedYes

Fingerprint

Dive into the research topics of 'Charge-induced restructuring and decomposition of bucky-diamonds'. Together they form a unique fingerprint.

Cite this