Journal
JOURNAL OF MOLECULAR MODELING
Volume 16, Issue 11, Pages 1731-1742Publisher
SPRINGER
DOI: 10.1007/s00894-010-0709-5
Keywords
Atomic shell structure; Average local ionization energy; Carbon nanotubes; Electronegativity; Local polarizability and hardness; Molecular reactivity
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The average local ionization energy (I) over bar (r) is the energy necessary to remove an electron from the point r in the space of a system. Its lowest values reveal the locations of the least tightly-held electrons, and thus the favored sites for reaction with electrophiles or radicals. In this paper, we review the definition of (I) over bar (r) and some of its key properties. Apart from its relevance to reactive behavior, (I) over bar (r) has an important role in several fundamental areas, including atomic shell structure, electronegativity and local polarizability and hardness. All of these aspects of (I) over bar (r) are discussed.
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