First-Principles Elucidation of Atomic Size Effects Using DFT-Chemical Pressure Analysis: Origins of Ca36Sn23’s Long-Period Superstructure-Reference-Cited by-同舟云学术

First-Principles Elucidation of Atomic Size Effects Using DFT-Chemical Pressure Analysis: Origins of Ca36Sn23’s Long-Period Superstructure

Published:2013-06-03 Issue:7 Volume:9 Page:3170-3180
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Engelkemier Joshua¹,Berns Veronica M.¹,Fredrickson Daniel C.¹

Affiliation:

1. Department of Chemistry, University of Wisconsin−Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400274f

Reference60 articles.

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2. Smith, M.; March, J.March’s advanced organic chemistry: reactions, mechanisms, and structure;6th ed.Wiley-Interscience:Hoboken, NJ, 2007; pp397–401.

3. Crystal structure and chemical constitution

4. THE SIZES OF IONS AND THE STRUCTURE OF IONIC CRYSTALS

5. Semiconducting Ge clathrates: Promising candidates for thermoelectric applications

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