From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials ☆

David Lingerfelt; Panchapakesan Ganesh; Bobby G. Sumpter; Jacek Jakowski

doi:10.1016/B978-0-12-819514-7.00003-8

From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials ^☆

David Lingerfelt, Panchapakesan Ganesh, Bobby G. Sumpter, Jacek Jakowski

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

1 Scopus citations

Abstract

Microscopes utilizing convergent electron and ion beams are emerging as powerful tools for both imaging and manipulating two-dimensional materials with atomic resolution, allowing the ultimate limits of nanofabrication to be realized. In this chapter, we detail the use of time-dependent electronic structure theory to determine the excited state properties and reactivity of functionalized graphene nanostructures. A time-dependent density functional theory treatment of electronic excitations of materials is presented, with specific emphasis on predicting the position-dependent electronic response of two-dimensional nanomaterials to electron beams. The method is demonstrated in a study highlighting the important role that electronic excitation can play in opening reaction pathways relevant to atomically precise defect manipulation in graphene. Finally, we provide some perspective on future development directions for methods of simulating nonequilibrium electronic and vibrational dynamics induced by electron/ion beams.

Original language	English
Title of host publication	Theoretical and Computational Chemistry
Publisher	Elsevier B.V.
Pages	87-107
Number of pages	21
DOIs	https://doi.org/10.1016/B978-0-12-819514-7.00003-8
State	Published - Jan 2022

Publication series

Name	Theoretical and Computational Chemistry
Volume	21
ISSN (Print)	1380-7323
ISSN (Electronic)	2212-1617

Funding

This work was performed at the Center for Nanophase Materials Sciences, a U.S. Department of Energy Office of Science User Facility, and used resources of the Compute and Data Environment for Science (CADES) and of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725 and of Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant no. ACI-1548562 (allocation TG-DMR110037). Notice: This chapter has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this chapter, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

Beam–matter interactions
Excited state processes
Time-dependent electronic structure theory

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/B978-0-12-819514-7.00003-8

Cite this

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From ground to excited electronic state dynamics of electron and ion irradiated graphene nanomaterials ^☆. / Lingerfelt, David; Ganesh, Panchapakesan ; Sumpter, Bobby G. et al.
Theoretical and Computational Chemistry. Elsevier B.V., 2022. p. 87-107 (Theoretical and Computational Chemistry; Vol. 21).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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