https://doi.org/10.1140/epjd/e2013-40319-7
Regular Article
Theoretical study of neutral bismuth-copper, bismuth-silver and bismuth-gold clusters
Instituto en Investigaciones en Materiales,
Universidad Nacional Autónoma de México, Apartado. Postal 70-360,
C.P. 04510, México, D.F.,
Mexico
a e-mail: sansores@unam.mx
Received:
24
May
2013
Received in final form:
6
September
2013
Published online:
22
November
2013
The study of alloy clusters is particularly interesting since the importance of the
electronic and geometrical contributions to the stability can be investigated by examining
the influences of substituting different atoms in a cluster. In this work we study the
equilibrium geometries, relative stability, and electronic properties including the
ionization energy (IE), electron affinity (EA),
reactivity, aromaticity, and gap of small
BimCun(bismuth/copper)
clusters and their cations with m + n 5. The work is complemented with the study of small
neutral bismuth/silver (BimAgn)
and bismuth/gold (BimAun)
clusters. The study was done using density functional theory with the M06l functional.
Comparison of neutral BimCun
clusters with the cationic
BimCun+ and neutral
BimAgn and
BimAun clusters show only
small distortions of the geometries, except for Bi2Cu2+,
Bi1Cu4+, Bi2Cu3+,
Bi3Cu2+, Bi4Cu1+,
Bi2Ag2, Bi3Ag, Bi3Ag2,
Bi2Ag3, Bi2Au2, Bi3Au and
Bi2Au3. Our results on stability for cationic
BimCun+ clusters
are consistent with experimental report. The electronic affinity for odd number of total
atoms of BimCun,
BimAgn and
BimAun increases with
increasing number of copper, silver or gold atoms. Moreover, it is found that the
BimAun are more stable than
BimCun and
BimAgn structures. Nuclear
independent chemical shift analysis confirms the presence of sigma and
pi aromatic/antiaromatic character.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013