Relativistic electronic structure of an icosahedral Au12Pd cluster

Ramiro Arratia-Pérez; Lucía Hernández-Acevedo

doi:10.1016/S0009-2614(99)00271-7

Relativistic electronic structure of an icosahedral Au₁₂Pd cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au₁₂Pd and Au₁₃ clusters via the self-consistent-field Dirac scattered wave method. The Au₁₂Pd cluster should be diamagnetic due to a singlet ground state, while the Au₁₃ cluster is paramagnetic. The calculated cluster electronegativities (χ) for Au₁₂Pd and Au₁₃ are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness (S) is equal to 4.0 eV^-1 for Au₁₂Pd, and equal to 3.4 eV^-1 for Au₁₃. These results indicate that Au₁₂Pd should be more reactive than Au₁₃.

Original language	English
Pages (from-to)	641-648
Number of pages	8
Journal	Chemical Physics Letters
Volume	303
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00271-7
Publication status	Published - 16 Apr 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Relativistic electronic structure of an icosahedral Au12Pd cluster",

abstract = "Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au12Pd and Au13 clusters via the self-consistent-field Dirac scattered wave method. The Au12Pd cluster should be diamagnetic due to a singlet ground state, while the Au13 cluster is paramagnetic. The calculated cluster electronegativities (χ) for Au12Pd and Au13 are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness (S) is equal to 4.0 eV-1 for Au12Pd, and equal to 3.4 eV-1 for Au13. These results indicate that Au12Pd should be more reactive than Au13.",

author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hern{\'a}ndez-Acevedo",

year = "1999",

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doi = "10.1016/S0009-2614(99)00271-7",

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T1 - Relativistic electronic structure of an icosahedral Au12Pd cluster

AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

PY - 1999/4/16

Y1 - 1999/4/16

N2 - Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au12Pd and Au13 clusters via the self-consistent-field Dirac scattered wave method. The Au12Pd cluster should be diamagnetic due to a singlet ground state, while the Au13 cluster is paramagnetic. The calculated cluster electronegativities (χ) for Au12Pd and Au13 are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness (S) is equal to 4.0 eV-1 for Au12Pd, and equal to 3.4 eV-1 for Au13. These results indicate that Au12Pd should be more reactive than Au13.

AB - Multicenter symmetry-adapted angular momentum basis functions have been generated for the icosahedral double point group. These basis functions are used to obtain the Dirac molecular orbitals for the icosahedral Au12Pd and Au13 clusters via the self-consistent-field Dirac scattered wave method. The Au12Pd cluster should be diamagnetic due to a singlet ground state, while the Au13 cluster is paramagnetic. The calculated cluster electronegativities (χ) for Au12Pd and Au13 are almost identical, being 7.62 and 7.68 eV, respectively. However, the calculated softness (S) is equal to 4.0 eV-1 for Au12Pd, and equal to 3.4 eV-1 for Au13. These results indicate that Au12Pd should be more reactive than Au13.

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DO - 10.1016/S0009-2614(99)00271-7

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SN - 0009-2614

VL - 303

SP - 641

EP - 648

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Relativistic electronic structure of an icosahedral Au₁₂Pd cluster

Abstract

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