Funct. Mater. 2017; 24 (3): 434-441.

doi:https://doi.org/10.15407/fm24.03.434

Kirchhoff and electron curvature indexes for SiC nanoclusters

A.V.Luzanov

SSI "Institute for Single Crystals", National Academy of Sciences of Ukraine, 60 Nauky Ave., 61001 Kharkiv, Ukraine

Abstract: 

To characterize carborundum nanoclusters (nano-SiC) we employ the topological Kirchhoff index and average energy of molecular graphs. Additionally, electron-kinematic indexes which reflect an average curvature of electron paths in molecule, are invoked. The main polytypes, namely, 3C-SiC and 2pH-SiC, p = 1÷4, are investigated. It is established that the topological indexes make only a slight distinction between nano-SiC of the different polytypes. Quite the opposite, the electron curvature indexes provide a clear discrimination of the polytypes. In particular, the curvature indexes are ordered just in the same manner as the hexagonality measure known for such polytypes. For the electron curvatures, an effective algorithm is elaborated, allowing us to analyze nano-SiC with 104 and more atoms even by using laptops.

Keywords: 
carborundum polytypes, topological indexes, quantum kinematics, resistance distances, bipartite networks, hexagonality.

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