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Isomer stability of N6C6H6 cages.

ABSTRACT: Recent theoretical studies have identified carbon-nitrogen cages that are potentially stable high energy density materials (HEDM). One such molecule is an N(6)C(6)H(6) cage in which a six-membered ring of nitrogen is bonded to C(3)H(3) triangles on both sides. This molecule is based on the structure of the most stable N(12) cage, with six carbon atoms substituted into the structure. In the current study, several N(6)C(6)H(6) isomers (including the previously studied cage) are examined by theoretical calculations to determine which is actually the most stable. Stability will be evaluated from two points of view: (1) thermodynamic stability of one isomer versus another and (2) kinetic stability of each isomer as determined by the energetics of bond breaking. Density functional theory (B3LYP), perturbation theory (MP2 and MP4), and coupled-cluster theory (CCSD(T)) are used in this study, along with the correlation-consistent basis sets of Dunning. Trends in thermodynamic and kinetic stability are discussed.

SUBMITTER: Strout DL

PROVIDER: S-EPMC2597177 | biostudies-literature | 2006 Jun

REPOSITORIES: biostudies-literature

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Isomer stability of N6C6H6 cages.

Strout Douglas L DL

The journal of physical chemistry. A 20060601 22

Recent theoretical studies have identified carbon-nitrogen cages that are potentially stable high energy density materials (HEDM). One such molecule is an N(6)C(6)H(6) cage in which a six-membered ring of nitrogen is bonded to C(3)H(3) triangles on both sides. This molecule is based on the structure of the most stable N(12) cage, with six carbon atoms substituted into the structure. In the current study, several N(6)C(6)H(6) isomers (including the previously studied cage) are examined by theoret ...[more]

PMID: 16737273

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Project description:In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of clusters are based on a huge database of 44 000 isomers generated for 58 different clusters on the density functional theory level by Minima Hopping. We explore the potential energy surface of small neutral, anionic and cationic isomers, moving left to right across the third period of the periodic table and varying the number of atoms n and the cluster charge state q (X q n , with X = {Na, Mg, Al, Si, Ge}, q = -1, 0, 1, 2). We use structural descriptors such as bond lengths and atomic coordination numbers, the surface to volume ratios and the shape factor as well as electronic descriptors such as shell filling and hardness to detect correlations with the stability of clusters. The isomers of metallic clusters are found to be structure seekers with a strong tendency to adopt compact shapes. However certain numbers of atoms can suppress the formation of nearly spherical metallic clusters. Small non-metallic clusters typically also do not adopt compact spherical shapes for their lowest energy structures. In both cases spherical jellium models are not any more applicable. Nevertheless for many structures, that frequently have a high degree of symmetry, the Kohn-Sham eigenvalues are bunched into shells and if the available electrons can completely fill such shells, a particularly stable structure can result. We call such a cluster whose shape gives rise to shells that can be completely filled by the number of available electrons an optimally matched cluster, since both the structure and the number of electrons must be special and match. In this way we can also explain the stability trends for covalent silicon and germanium cluster isomers, whose stability was previously explained by the presence of certain structural motifs. Thus we propose a unified framework to explain trends in the stability of isomers and to predict their structure for a wide range of small clusters.

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Isomer stability of N6C6H6 cages.

Publications

Isomer stability of N6C6H6 cages.

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