### 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 |

Externally published | Yes |

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### 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

**Geometry and stability of Be _{n}C_{m} (n = 1-10; m = 1, 2,..., to 11 - N) clusters.** / Ghouri, Minhaj; Yareeda, Lakshmi; Mainardi, Daniela S.

Research output: Contribution to journal › Article

_{n}C

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

*Journal of Physical Chemistry A*, vol. 111, no. 50, pp. 13133-13147. https://doi.org/10.1021/jp075931c

_{n}C

_{m}(n = 1-10; m = 1, 2,..., to 11 - N) clusters. Journal of Physical Chemistry A. 2007 Dec 20;111(50):13133-13147. https://doi.org/10.1021/jp075931c

}

TY - JOUR

T1 - Geometry and stability of BenCm (n = 1-10; m = 1, 2,..., to 11 - N) clusters

AU - Ghouri, Minhaj

AU - Yareeda, Lakshmi

AU - Mainardi, Daniela S.

PY - 2007/12/20

Y1 - 2007/12/20

N2 - Density functional theory B3PW91/6-31+G* calculations on Be nCm (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 (Be2C3, Be3C6, Be2C6, BeC6, Be2C4, BeC4, Be2C2, and BeC2) 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.

AB - Density functional theory B3PW91/6-31+G* calculations on Be nCm (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 (Be2C3, Be3C6, Be2C6, BeC6, Be2C4, BeC4, Be2C2, and BeC2) 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.

UR - http://www.scopus.com/inward/record.url?scp=38149125430&partnerID=8YFLogxK

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U2 - 10.1021/jp075931c

DO - 10.1021/jp075931c

M3 - Article

VL - 111

SP - 13133

EP - 13147

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 50

ER -