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 |
| 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 |
| 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. |
|---|---|
| ISSN: | 0021-9584 |
| DOI: | 10.1021/acs.jchemed.9b00485 |
