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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. doi:10.1103/PhysRevLett.55.2563.

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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.

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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.
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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
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88420
Deposited By: Donna Wrublewski
Deposited On:01 Aug 2018 16:21
Last Modified:16 Nov 2021 00:26

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