NDLI: Empty versus filled polyhedra: 11 vertex bare germanium clusters

Content Provider	Springer Nature Link
Author	Uţă, Matei Maria King, Robert Bruce
Copyright Year	2014
Abstract	The structures and energetics of centered 10-vertex Ge@Ge10 z (z = −4, −2, 0, +2, +4) clusters have been investigated by density functional theory (DFT) for comparison with the previously studied isomeric empty 11-vertex Ge11 z clusters. For the cationic species (z = +2, +4) such centered Ge@Ge10 z structures are shown to be energetically competitive (within ∼1 kcal mol−1) to the lowest energy isomeric empty Ge11 z structures. These Ge@Ge10 z structures can be derived from the lowest energy empty 10-vertex Ge10 z−4 structures by inserting a Ge4+ ion in the center. The outer 10-vertex polyhedron in the lowest energy Ge@Ge10 2+ dication structure is the most spherical D 4d bicapped square antiprism, which is also the lowest energy structure of the empty Ge10 2− dianion, as expected from the Wade-Mingos skeletal electron counting rules. For the tetracationic Ge11 4+/Ge@Ge10 4+ system the lowest energy centered Ge@Ge10 4+ structure can be obtained by inserting a Ge4+ ion in the center of a C 3v deltahedral empty Ge10 cluster. Centered 10-vertex polyhedral Ge@Ge10 z structures were also found for the neutral (z = 0) and dianionic (z = −2) systems but at significantly higher energies than the lowest energy isomeric empty Ge11 z structures. Figure The structures and energies of centered 10-vertex Ge@Ge10 z (z = −4, −2, 0, +2, +4) clusters have been investigated by density functional theory (DFT) for comparison with the previously studied isomeric empty 11-vertex Ge11 z clusters. For the cationic species (z = +2, +4) such centered Ge@Ge10 z structures were shown to be energetically competitive (within ∼1 kcal mol−1) to the lowest energy isomeric empty Ge11 z structures
Starting Page	1
Ending Page	5
Page Count	5
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-03-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cluster polyhedra Density functional theory Germanium Interstitial atoms Wade-Mingos rules Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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