Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 19, Issue 7, Pages 2305-2310Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201203329
Keywords
ab initio calculations; cluster compounds; isomerization energy decomposition analysis (IEDA); isomerization; structural preferences
Categories
Funding
- Fondecyt [11090431]
- National Science Foundation [CHE-1056430]
- Conacyt
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0958696] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1229354, 1056430] Funding Source: National Science Foundation
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The most stable forms of E5Li7+ (E=Ge, Sn, and Pb) have been explored by means of a stochastic search of their potential-energy surfaces by using the gradient embedded genetic algorithm (GEGA). The preferred isomer of the Ge5Li7+ ion is a slightly distorted analogue of the D5h three-dimensional seven-pointed starlike structure adopted by the lighter C5Li7+ and Si5Li7+ clusters. In contrast, the preferred structures for Sn5Li7+ and Pb5Li7+ are quite different. By starting from the starlike arrangement, corresponding lowest-energy structures are generated by migration of one of the E atoms out of the plane with the a corresponding rearrangement of the Li atoms. To understand these structural preferences, we propose a new energy decomposition analysis based on isomerizations (isomerization energy decomposition analysis (IEDA)), which enable us to extract energetic information from isomerization between structures, mainly from highly charged fragments.
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