Addressing the isomer cataloguing problem for nanopores in two-dimensional materials
The presence of extended defects or nanopores in two-dimensional (2D) materials can change the electronic, magnetic and barrier membrane properties of the materials. However, the large number of possible lattice isomers of nanopores makes their quantitative study a seemingly intractable problem, con...
| Main Authors: | , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Springer Nature
2019
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| _version_ | 1797075500030492672 |
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| author | Rajan, A Silmore, KS Swett, J Robertson, AW Warner, JH Blankschtein, D Strano, MS |
| author_facet | Rajan, A Silmore, KS Swett, J Robertson, AW Warner, JH Blankschtein, D Strano, MS |
| author_sort | Rajan, A |
| collection | OXFORD |
| description | The presence of extended defects or nanopores in two-dimensional (2D) materials can change the electronic, magnetic and barrier membrane properties of the materials. However, the large number of possible lattice isomers of nanopores makes their quantitative study a seemingly intractable problem, confounding the interpretation of experimental and simulated data. Here we formulate a solution to this isomer cataloguing problem (ICP), combining electronic-structure calculations, kinetic Monte Carlo simulations, and chemical graph theory, to generate a catalogue of unique, most-probable isomers of 2D lattice nanopores. The results demonstrate remarkable agreement with precise nanopore shapes observed experimentally in graphene and show that the thermodynamic stability of a nanopore is distinct from its kinetic stability. Triangular nanopores prevalent in hexagonal boron nitride are also predicted, extending this approach to other 2D lattices. The proposed method should accelerate the application of nanoporous 2D materials by establishing specific links between experiment and theory/simulations, and by providing a much-needed connection between molecular design and fabrication. |
| first_indexed | 2024-03-06T23:51:08Z |
| format | Journal article |
| id | oxford-uuid:72a31bc1-407e-4514-82c8-a29054faf947 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:51:08Z |
| publishDate | 2019 |
| publisher | Springer Nature |
| record_format | dspace |
| spelling | oxford-uuid:72a31bc1-407e-4514-82c8-a29054faf9472022-03-26T19:51:25ZAddressing the isomer cataloguing problem for nanopores in two-dimensional materialsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:72a31bc1-407e-4514-82c8-a29054faf947EnglishSymplectic Elements at OxfordSpringer Nature2019Rajan, ASilmore, KSSwett, JRobertson, AWWarner, JHBlankschtein, DStrano, MSThe presence of extended defects or nanopores in two-dimensional (2D) materials can change the electronic, magnetic and barrier membrane properties of the materials. However, the large number of possible lattice isomers of nanopores makes their quantitative study a seemingly intractable problem, confounding the interpretation of experimental and simulated data. Here we formulate a solution to this isomer cataloguing problem (ICP), combining electronic-structure calculations, kinetic Monte Carlo simulations, and chemical graph theory, to generate a catalogue of unique, most-probable isomers of 2D lattice nanopores. The results demonstrate remarkable agreement with precise nanopore shapes observed experimentally in graphene and show that the thermodynamic stability of a nanopore is distinct from its kinetic stability. Triangular nanopores prevalent in hexagonal boron nitride are also predicted, extending this approach to other 2D lattices. The proposed method should accelerate the application of nanoporous 2D materials by establishing specific links between experiment and theory/simulations, and by providing a much-needed connection between molecular design and fabrication. |
| spellingShingle | Rajan, A Silmore, KS Swett, J Robertson, AW Warner, JH Blankschtein, D Strano, MS Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title | Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title_full | Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title_fullStr | Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title_full_unstemmed | Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title_short | Addressing the isomer cataloguing problem for nanopores in two-dimensional materials |
| title_sort | addressing the isomer cataloguing problem for nanopores in two dimensional materials |
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