All-atom ab initio energy minimizati
详细信息
- journal_title：American Mineralogist
- Contributor：J. David Hobbs ; Randall T. Cygan ; Kathryn L. Nagy ; Peter A. Schultz ; Mark P. Sears
- Publisher：Mineralogical Society of America
- Date：1997-
- Format：text/html
- Language：en
- journal_abbrev：American Mineralogist
- issn：0003-004X
- volume：82
- issue：7-8
- firstpage：657
- section：Articles
摘要
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.