| Bounded analytic bond-order potentials for sigma and pi bonds | |
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MedLine Citation:
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PMID: 10990626 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Novel analytic bond-order potentials (BOP's) are derived for the sigma and pi bonds of sp-valent systems that are correctly bounded from above by unity. We show that these BOP's allow the concept of single, double, triple, and conjugate bonds in carbon systems to be quantified, the average error compared to accurate tight-binding predictions being only 1% for the sigma bonds and 15% for the pi bonds. Although molecular dynamics simulations are an order of magnitude slower than with standard Tersoff potentials, these new BOP's provide the first "classical" interatomic potentials that handle both structural differentiation and radical formation naturally within its framework. |
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Authors:
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Pettifor; Oleinik |
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Publication Detail:
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Type: JOURNAL ARTICLE |
Journal Detail:
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Title: Physical review letters Volume: 84 ISSN: 1079-7114 ISO Abbreviation: Phys. Rev. Lett. Publication Date: 2000 May |
Date Detail:
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Created Date: 2000-09-26 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0401141 Medline TA: Phys Rev Lett Country: UNITED STATES |
Other Details:
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Languages: Eng Pagination: 4124-7 Citation Subset: - |
Affiliation:
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Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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