Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox o...
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Autor*in:	Sierra Jubin [verfasserIn] Aaditya Rau [verfasserIn] Yuri Barsukov [verfasserIn] Stephane Ethier [verfasserIn] Igor Kaganovich [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	graphene boron adatom adsorption DFT molecular dynamics

Übergeordnetes Werk:	In: Frontiers in Physics - Frontiers Media S.A., 2014, 10(2022)
Übergeordnetes Werk:	volume:10 ; year:2022

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3389/fphy.2022.908694

Katalog-ID:	DOAJ028277163

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callnumber-first	Q - Science
author	Sierra Jubin
spellingShingle	Sierra Jubin misc QC1-999 misc graphene misc boron adatom misc adsorption misc DFT misc molecular dynamics misc Physics Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
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topic_title	QC1-999 Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions graphene boron adatom adsorption DFT molecular dynamics
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title_sort	boron adatom adsorption on graphene: a case study in computational chemistry methods for surface interactions
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title_auth	Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
abstract	Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.
abstractGer	Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.
abstract_unstemmed	Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.
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title_short	Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
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