Induced magnetism by single carbon vacancies in a three-dimensional
  graphitic network: a supercell study

There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

Abstract

We present an ab initio DFT study of the magnetic moments that arise in graphite by creating single carbon vacancies in a 3-D graphite network, using a full potential, all electron, spin polarized electronic structure calculations. In previous reports the appearance of magnetic moments was explained in a 2-D graphene sheet just through the existence of the vacancies itself [1-5]. The dependence of the arising magnetic moment on the nature and geometry of the vacancies for different supercells is reported. We found that the highest value of magnetic moment is obtained for a 3x3x1 supercell and that the highly diluted 5x5x1 supercell shows no magnetic ordering. The results obtained in this manuscript are indicative of the importance of interlayer interactions present in a 3-D stacking. We conclude that this should not be underestimated when vacancies-based studies on magnetism in graphitic systems are carried out.

Related collections

Most cited references 5

Record: found
Abstract: found
Article: found

Is Open Access

Edge state on hydrogen-terminated graphite edges investigated by scanning tunneling microscopy

Koichi Kusakabe, Yousuke Kobayashi, Ken–ichi Fukui … (2006)

The edge states that emerge at hydrogen-terminated zigzag edges embedded in dominant armchair edges of graphite are carefully investigated by ultrahigh-vacuum scanning tunneling microscopy (STM) measurements. The edge states at the zigzag edges have different spatial distributions dependent on the \(\alpha\)- or \(\beta\)-site edge carbon atoms. In the case that the defects consist of a short zigzag (or a short Klein) edge, the edge state is present also near the defects. The amplitude of the edge state distributing around the defects in an armchair edge often has a prominent hump in a direction determined by detailed local atomic structure of the edge. The tight binding calculation based on the atomic arrangements observed by STM reproduces the observed spatial distributions of the local density of states.

0 comments Cited 66 times – based on 0 reviews

Preprint

     Review now

Bookmark

Record: found
Abstract: found
Article: not found

First-principles study of defect-induced magnetism in carbon.

R. Vajtai, S. Talapatra, S. Kar … (2007)

We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscopic magnetic signals as compared to a standalone carbon vacancy. The results indicate the possibility of tuning magnetization in carbon by controlled defect generation and doping.