Free dianionic mixed silicon–carbon clusters have been studied by standard ab initio methods. Branched, chainlike, and cyclic isomers have been investigated in detail. The smallest system that has been found to be clearly stable with respect to electron autodetachment and fragmentation is a triangular seven atomic dianion, better referred to as Chainlike isomers are less stable than the corresponding branched isomers. The onset of electronic stability within the chainlike structural class is predicted to occur at the eight atomic cluster dianion Small stable cyclic isomers have not been found. The bonding mechanisms of the excess electrons in the different isomers are discussed and the systems are compared with other small gas-phase dianions. Furthermore, the essentially different principles of building up dianionic, monoanionic, and neutral mixed silicon–carbon clusters are explained and discussed.
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15 August 1998
Research Article|
August 15 1998
Mixed silicon–carbon dianions and their stability in the gas phase
A. Dreuw;
A. Dreuw
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany
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T. Sommerfeld;
T. Sommerfeld
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany
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L. S. Cederbaum
L. S. Cederbaum
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 253, 69120 Heidelberg, Germany
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J. Chem. Phys. 109, 2727–2736 (1998)
Article history
Received:
February 10 1998
Accepted:
May 08 1998
Citation
A. Dreuw, T. Sommerfeld, L. S. Cederbaum; Mixed silicon–carbon dianions and their stability in the gas phase. J. Chem. Phys. 15 August 1998; 109 (7): 2727–2736. https://doi.org/10.1063/1.476871
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