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Paper

Periodic DFT modeling of bulk and surface properties of MgCl2

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a
Laboratory of Stereoselective Polymerizations (LSP), Dipartimento di Chimica “Paolo Corradini”, Università di Napoli Federico II, Via Cintia, 80126 Naples, Italy
E-mail: raffaele.credendino@unina.it, busico@unina.it
b
Laboratory of Structure and Dynamics of Molecules (LSDM), Dipartimento di Chimica “Paolo Corradini”, Università di Napoli Federico II, Via Cintia, 80126 Naples, Italy
E-mail: mauro.causa@unina.it, vincenzo.barone@sns.it;
Fax: +39 081674090 ;
Tel: +39 081674405
c
Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
E-mail: vincenzo.barone@sns.it
d
Department of Chemistry, University of Manitoba, Winnipeg, Canada
E-mail: budzelaa@cc.umanitoba.ca
e
Facultad de Ciencias, Universitad Autonoma del Estado de Morelos, Av. Universitad 1001, C. Chamilpa, 62210 Cuernavaca (MOR), Mexico
E-mail: claudio@servm.fc.uaem.mx
Phys. Chem. Chem. Phys., 2009,11, 6525-6532

DOI: 10.1039/B905676A
Received 20 Mar 2009, Accepted 01 May 2009
First published online 28 May 2009
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