TY - JOUR
T1 - Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters
AU - Schultz, Nathan E.
AU - Staszewska, Grazyna
AU - Staszewski, Przemyslaw
AU - Truhlar, Donald G.
PY - 2004/4/15
Y1 - 2004/4/15
N2 - We calculated the atomization energy of aluminum clusters (Al2 - Al7) with several multilevel methods, including MCG3/3 and G3X, that have been previously shown to provide high accuracy for atomization energies. We used the results to test a number of hybrid density functional theory (HDFT) methods and found that the PBE0 method is in best agreement with the accurate methods. We then used the PBE0/MG3 method to develop a more extensive data set for the energies of small aluminum clusters (Al2 - Al13), and this was used to test a number of semiempirical methods, in particular Austin model 1 (AMI), modified neglect of differential overlap (MNDO), modified symmetric-orthogonalized intermediate neglect of differential overlap (MSINDO) with and without d-functions, parametrized model 3 (PM3), and the tight-binding total energy (TBTE) method, for geometries, energies, and multiplicities of Al clusters. The AMI model and MSINDO model are the most accurate of the semiempirical methods for energetics, and PM3 is the most accurate method for geometries.
AB - We calculated the atomization energy of aluminum clusters (Al2 - Al7) with several multilevel methods, including MCG3/3 and G3X, that have been previously shown to provide high accuracy for atomization energies. We used the results to test a number of hybrid density functional theory (HDFT) methods and found that the PBE0 method is in best agreement with the accurate methods. We then used the PBE0/MG3 method to develop a more extensive data set for the energies of small aluminum clusters (Al2 - Al13), and this was used to test a number of semiempirical methods, in particular Austin model 1 (AMI), modified neglect of differential overlap (MNDO), modified symmetric-orthogonalized intermediate neglect of differential overlap (MSINDO) with and without d-functions, parametrized model 3 (PM3), and the tight-binding total energy (TBTE) method, for geometries, energies, and multiplicities of Al clusters. The AMI model and MSINDO model are the most accurate of the semiempirical methods for energetics, and PM3 is the most accurate method for geometries.
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U2 - 10.1021/jp0370223
DO - 10.1021/jp0370223
M3 - Article
AN - SCOPUS:2342475889
SN - 1520-6106
VL - 108
SP - 4850
EP - 4861
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 15
ER -