Journal article icon

Journal article

Stability of small MgO nanotube clusters: Predictions of a transferable ionic potential model

Abstract:

The recently introduced compressible-ion interaction model (CIM) is extended to allow for coordination number-dependent oxide polarizabilities. The variable polarizability is parametrized from existing Hartree-Fock calculations. The resulting potential is used to examine small (MgO)n clusters in both their relaxed and unrelaxed (more symmetrical) structures. The results are compared to experimental results and both Hartree-Fock and density functional theory calculations. Comparison with alkal...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1021/jp970712k

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF PHYSICAL CHEMISTRY B
Volume:
101
Issue:
25
Pages:
4917-4924
Publication date:
1997-06-19
DOI:
EISSN:
1520-5207
ISSN:
1089-5647
URN:
uuid:977a1ae9-9367-44a6-85b2-d98c6da8cdec
Source identifiers:
60178
Local pid:
pubs:60178

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP