Table 1 Relative Energies of Five Low-Lying Isomers of Au8M− (M = Si, Ge, Sn) at the PBE0/CRENBL(SO) Level of Theory using NWChem Software Package (CRENBL basis set for Au with spin-orbit effects included and CRENBL basis set for Si, Ge, and Sn), as well as PBEPBE/Def2-TZVPPD//PBEPBE/SDD,PBE1PBE/Def2-TZVPPD//PBEPBE/SDD, B3LYP/Def2-TZVPPD//PBEPBE/SDD, and MP2/Def2-TZVPPD//PBEPBE/SDD Levels of Theory using the Gaussian 09 Software Package (revision D.02, Gaussian, Inc.)a.

From: Three-Dimensional Assignment of the Structures of Atomic Clusters: an Example of Au8M (M=Si, Ge, Sn) Anion Clusters

Relative energies (eV)

VDE (eV)

isomer

 

NWChem

PBEPBE

PBE1PBE

B3LYP

MP2

NWChem

exptlb

Au8Si−

1

0.000

0.000

0.000

0.000

0.000

3.18

3.23 (3)

2

0.122

0.150

0.211

0.186

0.370

2.69

 

3

0.169

0.156

0.261

0.268

0.410

2.73

 

4

0.214

0.212

0.257

0.268

0.301

3.12

 

5

0.291

0.306

0.399

0.415

0.246

2.59

 

Au8Ge−

1

0.000

0.000

0.018

0.040

0.190

2.69

2.73 (4)

2

0.031

0.015

0.000

0.000

0.192

2.61

 

3

0.118

0.183

0.112

0.198

0.010

3.15

 

4

0.134

0.155

0.145

0.204

0.000

2.52

 

5

0.183

0.193

0.179

0.191

0.353

2.38

 

Au8Sn−

1

0.000

0.000

0.000

0.000

0.096

2.62

2.74 (4)

2

0.194

0.208

0.173

0.221

0.000

2.48

 

3

0.194

0.185

0.264

0.193

0.447

2.79

 

4

0.317

0.328

0.250

0.313

0.098

3.10

 

5

0.325

0.298

0.210

0.209

0.327

3.24

 
  1. aIsomers are ranked according to their relative energies at five different levels of theory. The VDEs are computed at PBE0/CRENBL level using the NWChem software package and compared to the experimental values. Energies of the lowest-energy isomers are highlighted in bold.
  2. bReference 31.
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