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The Computational Design of Two-Dimensional Materials

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Title: The Computational Design of Two-Dimensional Materials
Language: English
Authors: Miller, Daniel P. (ORCID 0000-0003-1507-2667), Phillips, Adam (ORCID 0000-0002-5742-6817), Ludowieg, Herbert, Swihart, Sarah, Autschbach, Jochen (ORCID 0000-0001-9392-877X), Zurek, Eva (ORCID 0000-0003-0738-867X)
Source: Journal of Chemical Education. Oct 2019 96(10):2308-2314.
Availability: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Peer Reviewed: Y
Page Count: 7
Publication Date: 2019
Document Type: Journal Articles
Reports - Descriptive
Education Level: Higher Education
Postsecondary Education
Descriptors: Computer Uses in Education, Laboratory Experiments, Science Experiments, College Science, Chemistry, Undergraduate Students, Molecular Structure, Computation, Science Instruction
DOI: 10.1021/acs.jchemed.9b00485
ISSN: 0021-9584
Abstract: A computational laboratory experiment investigating molecular models for hexagonal boron-carbon-nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional theory calculations were carried out to compare the electronic structures, relative energies, and other properties of mono-, di-, and tetrameric h-BCN molecular models. Experimental precursor molecules and other analogous single-layer two-dimensional (2D) materials were studied as well. These computations exemplified how electronic properties such as the band gaps of potentially useful 2D materials can be finely tuned by varying chemical structure.
Abstractor: As Provided
Entry Date: 2019
Accession Number: EJ1231327
Database: ERIC
FullText Text:
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PubType: Academic Journal
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IllustrationInfo
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  Data: The Computational Design of Two-Dimensional Materials
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  Data: <searchLink fieldCode="AR" term="%22Miller%2C+Daniel+P%2E%22">Miller, Daniel P.</searchLink> (ORCID <externalLink term="http://orcid.org/0000-0003-1507-2667">0000-0003-1507-2667</externalLink>)<br /><searchLink fieldCode="AR" term="%22Phillips%2C+Adam%22">Phillips, Adam</searchLink> (ORCID <externalLink term="http://orcid.org/0000-0002-5742-6817">0000-0002-5742-6817</externalLink>)<br /><searchLink fieldCode="AR" term="%22Ludowieg%2C+Herbert%22">Ludowieg, Herbert</searchLink><br /><searchLink fieldCode="AR" term="%22Swihart%2C+Sarah%22">Swihart, Sarah</searchLink><br /><searchLink fieldCode="AR" term="%22Autschbach%2C+Jochen%22">Autschbach, Jochen</searchLink> (ORCID <externalLink term="http://orcid.org/0000-0001-9392-877X">0000-0001-9392-877X</externalLink>)<br /><searchLink fieldCode="AR" term="%22Zurek%2C+Eva%22">Zurek, Eva</searchLink> (ORCID <externalLink term="http://orcid.org/0000-0003-0738-867X">0000-0003-0738-867X</externalLink>)
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  Data: <searchLink fieldCode="SO" term="%22Journal+of+Chemical+Education%22"><i>Journal of Chemical Education</i></searchLink>. Oct 2019 96(10):2308-2314.
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  Data: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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  Data: 7
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  Data: 10.1021/acs.jchemed.9b00485
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  Data: 0021-9584
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  Data: A computational laboratory experiment investigating molecular models for hexagonal boron-carbon-nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional theory calculations were carried out to compare the electronic structures, relative energies, and other properties of mono-, di-, and tetrameric h-BCN molecular models. Experimental precursor molecules and other analogous single-layer two-dimensional (2D) materials were studied as well. These computations exemplified how electronic properties such as the band gaps of potentially useful 2D materials can be finely tuned by varying chemical structure.
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