Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: A quantum mechanical ab initio study with the CRYSTAL06 code

Journal of Physical Chemistry C

Volumn 113, Issue 16, 2009, Pages 6785-6791

  Demichelis, Raffaella ^a   Catti, Michele ^b   Dovesi, Roberto ^c  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

^c Nanostructured Interfaces and Surfaces NIS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO STUDY; ALUMINUM TRIHYDROXIDE; B3LYP HAMILTONIAN; BASIS SETS; BAYERITE; COMPUTER PROGRAM; ENERGY OPTIMIZATION; GAUSSIAN; GIBBSITE; HYDROGEN BONDINGS; LAYERED STRUCTURE; QUANTUM MECHANICAL; RELATIVE ENERGIES; SHIFT VECTORS; STRUCTURE MODELS; UNIT CELLS;

ALUMINA; ALUMINUM; ATOMS; HYDROGEN; HYDROGEN BONDS; LITHIUM COMPOUNDS; POLYMORPHISM;

CRYSTAL ATOMIC STRUCTURE;

EID: 67049172811     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp810084c     Document Type: Article

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