From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue☆

Sophya Garashchuk; Jingsong Huang; Bobby G. Sumpter; Jacek Jakowski

doi:10.1016/B978-0-12-819514-7.00001-4

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue^☆

Sophya Garashchuk, Jingsong Huang, Bobby G. Sumpter, Jacek Jakowski

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

1 Scopus citations

Abstract

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H⁺/D⁺ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Original language	English
Title of host publication	Theoretical and Computational Chemistry
Publisher	Elsevier B.V.
Pages	61-86
Number of pages	26
DOIs	https://doi.org/10.1016/B978-0-12-819514-7.00001-4
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 conducted at the Center for Nanophase Materials Sciences of the Oak Ridge National Laboratory, a U.S. Department of Energy Office of Science User Facility. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant No. ACI-1548562 (allocation TG-DMR110037) and resources of the Oak Ridge Leadership Computing Facility (OLCF) and of the Compute and Data Environment for Science (CADES) 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. SG acknowledges partial support by the National Science Foundation under Grants CHE-1955768 and CHE-1565985. Any Opinions, findings and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect those of the National Science Foundation.

Funders	Funder number
CADES
Data Environment for Science
National Science Foundation	ACI-1548562, TG-DMR110037
U.S. Department of Energy	DE-AC05-00OR22725, CHE-1955768, CHE-1565985
Office of Science
Oak Ridge National Laboratory

Keywords

Beam–matter interactions
Bohmian dynamics
Density functional tight binding
Nuclear quantum effects
Quantum trajectories

Access to Document

10.1016/B978-0-12-819514-7.00001-4

Cite this

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From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue^☆. / Garashchuk, Sophya; Huang, Jingsong ; Sumpter, Bobby G. et al.
Theoretical and Computational Chemistry. Elsevier B.V., 2022. p. 61-86 (Theoretical and Computational Chemistry; Vol. 21).

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

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