### Abstract

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

Journal | Journal of Chemical Physics |

Volume | 129 |

Issue number | 7 |

Pages (from-to) | 074306 |

ISSN | 0021-9606 |

DOIs | |

Publication status | Published - 2008 |

### Bibliographical note

Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.### Keywords

- AL2H6
- SYSTEMS
- DENSITY-FUNCTIONAL THEORY
- BORANES
- STABILITY
- MODELS
- HYDROGEN
- EXCITATION-SPECTRA
- MAIN GROUP
- INFRARED-SPECTRUM

### Cite this

*Journal of Chemical Physics*,

*129*(7), 074306. https://doi.org/10.1063/1.2960627

}

*Journal of Chemical Physics*, vol. 129, no. 7, pp. 074306. https://doi.org/10.1063/1.2960627

**Electronic and atomic structure of the AlnHn+2 clusters.** / Martinez, Jose Ignacio; Alonso, J.A.

Research output: Contribution to journal › Journal article › Research › peer-review

TY - JOUR

T1 - Electronic and atomic structure of the AlnHn+2 clusters

AU - Martinez, Jose Ignacio

AU - Alonso, J.A.

N1 - Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PY - 2008

Y1 - 2008

N2 - The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) and, consequently, they are chemically very stable. The largest gap of 2.81 eV occurs for Al6H8. Five clusters of the family, Al4H6, Al5H7, Al6H8, Al7H9, and Al10H12, fulfill the Wade-Mingos rule. That is, in AlnHn+2, the Al matrix forms a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps and are chemically more stable. The trends in the gap have some reflections in the form of the photoabsorption spectra, calculated in the framework of time-dependent density functional theory using the GGA single-particle energies and orbitals and a local density approximation exchange-correlation kernel.

AB - The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) and, consequently, they are chemically very stable. The largest gap of 2.81 eV occurs for Al6H8. Five clusters of the family, Al4H6, Al5H7, Al6H8, Al7H9, and Al10H12, fulfill the Wade-Mingos rule. That is, in AlnHn+2, the Al matrix forms a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps and are chemically more stable. The trends in the gap have some reflections in the form of the photoabsorption spectra, calculated in the framework of time-dependent density functional theory using the GGA single-particle energies and orbitals and a local density approximation exchange-correlation kernel.

KW - AL2H6

KW - SYSTEMS

KW - DENSITY-FUNCTIONAL THEORY

KW - BORANES

KW - STABILITY

KW - MODELS

KW - HYDROGEN

KW - EXCITATION-SPECTRA

KW - MAIN GROUP

KW - INFRARED-SPECTRUM

U2 - 10.1063/1.2960627

DO - 10.1063/1.2960627

M3 - Journal article

VL - 129

SP - 074306

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 7

ER -