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New concepts of metallic bonding based on valence-bond ideas

McAdon, Mark H. and Goddard, William A., III (1985) New concepts of metallic bonding based on valence-bond ideas. Physical Review Letters, 55 (23). pp. 2563-2566. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20180801-080723854

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Abstract

From generalized-valence-bond calculations on numerous Li-atom clusters (Li_n and Li_n^+, n <- 13), we conclude that the optimum bonding involves singly occupied orbitals localized interstitially (in tetrahedra). Rules based on the calculations are used to predict low-energy isomers (leading for Li^+_(13) to low-symmetry structures that are significantly more stable than the icosahedron but retain local fivefold-symmetry axes) and are applied to infinite metallic systems.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevLett.55.2563DOIArticle
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.55.2563PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1985 American Physical Society. Received 23 May 1985. This work was partially supported by the National Science Foundation through Grant No. DMR82-15650.
Funders:
Funding AgencyGrant Number
NSFDMR82-15650
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0202
Issue or Number:23
Classification Code:PACS numbers: 36.40.+d, 31.10.+z, 31.20.Tz, 71.10.+x
Record Number:CaltechAUTHORS:20180801-080723854
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180801-080723854
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88420
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:01 Aug 2018 16:21
Last Modified:03 Oct 2019 20:06

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