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Deeper insights into geometric, spectroscopic and electronic properties of the neutral Au 16 cluster
Author(s) -
Nhat Pham Vu
Publication year - 2018
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201800019
Subject(s) - cluster (spacecraft) , materials science , chemical physics , atomic physics , chemistry , physics , computer science , programming language
Density‐functional calculations are carried out to explore more intensely on geometric, spectroscopic and electronic properties of the neutral Au 16 . Computed results show that the cluster does not form a hollow cage structure as in its anionic state but prefers a compact structure, giving rise from the cuboctahedron Au 12 capped with four gold atoms on triangular faces. The ionization energies for lower‐lying isomers are also computed and compared with available experimental values. Although several isomers are predicted to be very similar in energy, the corresponding vibrational signatures are so distinctive that could be used as a fingerprint signal to identify their geometrical structures. In addition, the electronic and atomic structures of this system can be understood in terms of the phenomenological shell model.