The route to MBxNyCz molecular wheels: II. Results using accurate functionals and basis sets
Document Type
Article
Publication Date
4-2014
Department
Department of Physics
Abstract
Applying ab initio quantum chemical methods, molecular wheels composed of metal and light atoms were investigated. High quality basis sets 6-31G*, TZPV, and cc-pVTZ as well as exchange and non-local correlation functionals B3LYP, BP86 and B3P86 were used. The ground-state energy and structures of cyclic planar and pyramidal clusters TiBn (for n = 3-10) were computed. In addition, the relative stability and electronic structures of molecular wheels TiBxNyCz (for x, y, z = 0-10) and MBnC10-n (for n = 2 to 5 and M = Sc to Zn) were determined. This paper sustains a follow-up study to the previous one of Boustani and Pandey [Solid State Sci. 14 (2012) 1591], in which the calculations were carried out at the HF-SCF/STO3G/6-31G level of theory to determine the initial stability and properties. The results show that there is a competition between the 2D planar and the 3D pyramidal TiBn clusters (for n = 3-8). Different isomers of TiB10 clusters were also studied and a structural transition of 3D-isomer into 2D-wheel is presented. Substitution boron in TiB10 by carbon or/and nitrogen atoms enhances the stability and leads toward the most stable wheel TiB3C7. Furthermore, the computations show that Sc, Ti and V at the center of the molecular wheels are energetically favored over other transition metal atoms of the first row.
Publication Title
Solid State Sciences
Recommended Citation
Güthler, A.,
Mukhopadhyay, S.,
Pandey, R.,
&
Boustani, I.
(2014).
The route to MBxNyCz molecular wheels: II. Results using accurate functionals and basis sets.
Solid State Sciences,
30, 94-104.
http://doi.org/10.1016/j.solidstatesciences.2013.10.010
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/7112