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All-atom ab initio energy minimization of the kaolinite crystal structure

1997; Mineralogical Society of America; Volume: 82; Issue: 7-8 Linguagem: Inglês

10.2138/am-1997-7-801

1945-3027

J. David Hobbs, Randall T. Cygan, Kathryn L. Nagy, Peter A. Schultz, M. P. Sears,

Crystal Structures and Properties

Other| August 01, 1997 All-atom ab initio energy minimization of the kaolinite crystal structure J. David Hobbs; J. David Hobbs Sandia National Laboratories, Computational Material Sciences Department, Albuquerque, NM, United States Search for other works by this author on: GSW Google Scholar Randall T. Cygan; Randall T. Cygan Search for other works by this author on: GSW Google Scholar Kathryn L. Nagy; Kathryn L. Nagy Search for other works by this author on: GSW Google Scholar Peter A. Schultz; Peter A. Schultz Search for other works by this author on: GSW Google Scholar Mark P. Sears Mark P. Sears Search for other works by this author on: GSW Google Scholar American Mineralogist (1997) 82 (7-8): 657–662. https://doi.org/10.2138/am-1997-7-801 Article history first online: 02 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Twitter LinkedIn Tools Icon Tools Get Permissions Search Site Citation J. David Hobbs, Randall T. Cygan, Kathryn L. Nagy, Peter A. Schultz, Mark P. Sears; All-atom ab initio energy minimization of the kaolinite crystal structure. American Mineralogist 1997;; 82 (7-8): 657–662. doi: https://doi.org/10.2138/am-1997-7-801 Download citation file: Ris (Zotero) Refmanager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu nav search search input Search input auto suggest search filter All ContentBy SocietyAmerican Mineralogist Search Advanced Search Abstract Calculations that minimize the energy and optimize the geometry of all atomic coordinates for two proposed kaolinite crystal structures were performed using a first-principles, quantum chemical code based on local density functional theory. All calculations were performed using published unit-cell parameters. Inner- and interlayer H atom positions agree well with those determined by Bish (1993) from neutron diffraction data and confirm a unit cell with C1 symmetry. This content is PDF only. Please click on the PDF icon to access. First Page Preview Close Modal You do not currently have access to this article.