### Abstract

Density functional theory B3PW91/6-31+G* calculations on Be _{n}C_{m} (n = 1-10; m = 1, 2, ..., to 11 - n) clusters have been carried out to examine the effect of cluster size, relative composition, binding energy per atom, HOMO-LUMO gap, vertical ionization potential, and electron affinity on their relative stabilities. The most stable planar cyclic conformations of these clusters always show at least a set of two carbon atoms between two beryllium atoms, while structures where beryllium atoms cluster together, or allow the intercalation of one carbon atom between two of them, generally seem to be the least stable ones. Clusters containing 1, 2, and 3 beryllium atoms (Be_{2}C_{3}, Be_{3}C_{6}, Be_{2}C_{6}, BeC_{6}, Be_{2}C_{4}, BeC_{4}, Be_{2}C_{2}, and BeC_{2}) are identified as clusters of "magic numbers" in terms of their high binding energy per atom, high HOMO-LUMO gap, vertical ionization potential, and second difference in energy per beryllium atom.

Original language | English |
---|---|

Pages (from-to) | 13133-13147 |

Number of pages | 15 |

Journal | Journal of Physical Chemistry A |

Volume | 111 |

Issue number | 50 |

DOIs | |

Publication status | Published - 20 Dec 2007 |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

_{n}C

_{m}(n = 1-10; m = 1, 2,..., to 11 - N) clusters.

*Journal of Physical Chemistry A*,

*111*(50), 13133-13147. https://doi.org/10.1021/jp075931c