Density functional study of bare gold clusters: the ten-vertex neutral system

Four novel Au 10 structures have been located by means of density functional methods and their geometry and electronic structure are discussed. Furthermore, the behavior of less extensive basis sets in conjunction with the B3PW91 functional is compared to a highly accurate and more extensive energy-...

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Bibliographic Details
Published in:Journal of molecular modeling 2013-10, Vol.19 (10), p.4585-4590
Main Authors: Sárosi, Menyhárt B., Petrar, Petronela M., King, R. Bruce
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
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Summary:Four novel Au 10 structures have been located by means of density functional methods and their geometry and electronic structure are discussed. Furthermore, the behavior of less extensive basis sets in conjunction with the B3PW91 functional is compared to a highly accurate and more extensive energy-consistent scalar-relativistic pseudopotential and basis set for neutral ten-vertex gold clusters. The values obtained for several structural parameters for known and novel optimized Au 10 systems are discussed.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-013-1967-9