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Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters.
- Source :
- Chemistry - A European Journal; Feb2013, Vol. 19 Issue 7, p2305-2310, 6p
- Publication Year :
- 2013
-
Abstract
- The most stable forms of E<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> (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 Ge<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> ion is a slightly distorted analogue of the D<subscript>5 h</subscript> three-dimensional seven-pointed starlike structure adopted by the lighter C<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> and Si<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> clusters. In contrast, the preferred structures for Sn<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> and Pb<subscript>5</subscript>Li<subscript>7</subscript><superscript>+</superscript> 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09476539
- Volume :
- 19
- Issue :
- 7
- Database :
- Complementary Index
- Journal :
- Chemistry - A European Journal
- Publication Type :
- Academic Journal
- Accession number :
- 85281850
- Full Text :
- https://doi.org/10.1002/chem.201203329