The main objective of this Final Degree Project is to obtain the minimum energy structures
of neutral gold aggregates in the size range between N = 17 and 41 atoms. In addition, the
stability of the structures found and certain electronic properties are studied.
To this end, a first-principles calculation based on Density Functional Theory (DFT) has been
employed and implemented in the SIESTA code. This has allowed an exhaustive sampling of
the potential energy surface to find the lowest energy structure for each aggregate size, thus
extending and improving the theoretical results published to date. In addition, experimental
measurements of mass spectra have been successfully reproduced, providing a basis for the
results obtained.
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