Topological line defects in hexagonal SiC monolayer.

Defect engineering of two-dimensional (2D) materials offers an unprecedented route to increase their functionality and broaden their applicability. In light of the recent synthesis of the 2D Silicon Carbide (SiC), a deep understanding of the effect of defects on the physical and chemical properties of this new SiC allotrope becomes highly desirable. This study investigates 585 extended line defects (ELDs) in hexagonal SiC considering three types of interstitial atom pairs (SiSi-, SiC-, and CC-ELD) and using computational methods like Density Functional Theory, Born-Oppenheimer Molecular Dynamics, and Kinetic Monte-Carlo (KMC).

Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes.

By using density functional theory, spin states, geometries, and mean static dipole polarizabilities of group VIIIA metallocenes M(C5H5)2 (M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) are examined. For all metallocenes studied, comparison of the polarizability of the accessible spin states reveals that the lowest polarizability was found for the spin ground state. Therefore, our findings indicate that the minimum polarizability principle might be useful in determining the ground state multiplicity for transition metal metallocenes.