Bachhuber, Frederik and Rothballer, J. and Pielenhofer, F. and Weihrich, Richard
First principles calculations on structure, bonding, and vibrational frequencies of SiP2.
The Journal of Chemical Physics.
Pyrite type SiP2 is reinvestigated by first principles calculations on various levels of functionals including local density approximation, generalized gradient approximation, Becke-Lee-Yang-Parr hybrid functional, and the Hartree-Fock method. SiP2 is seen as a model compound with molecular [P–P] entities and [SiP6] octahedra. Structure and bonding are addressed by electronic structure calculations. Special attention is spent on P–P and Si–P bonds in terms of bond lengths and respective stretching modes from simulated Raman spectra. The electronic structure is analyzed in both direct and momentum space by the electron localization function and site projected density of states. The main goals of this work are to understand the nature of chemical bonding in SiP2 and to compare and contrast the different methods of calculation.
|Date:||28 September 2011|
|Institutions:|| Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich|
|Keywords:||ab initio calculations, bond lengths, density functional theory, gradient methods, HF calculations, molecular configurations, Raman spectra, silicon compounds, vibrational state|
|Subjects:||500 Science > 540 Chemistry & allied sciences|
|Refereed:||Yes, this version has been refereed|
|Created at the University of Regensburg:||Yes|
|Deposited On:||23 Oct 2012 06:34|
|Last Modified:||23 Oct 2012 06:34|