Electronic, Thermal, and Vibrational Properties of SiO 2 /SCN System: A Combined Density Functional Theory and Experimental Study

In the present research article, the detailed insight of electronic, thermal, and vibrational properties for a molecular system of silicon dioxide (SiO 2 )–succinonitrile (SCN), i.e., SiO 2 /SCN has been investigated using both the theoretical and experimental approaches. Experimentally, SiO 2 /SCN has been synthesized via one-pot non-hydrolytic sol–gel process using plastic phase crystal, succinonitrile (SCN) and silicon dioxide i.e., SiO 2 and further characterized using thermal and vibrational properties. Density functional theory (DFT) has been performed to explore the insights of electronic and vibrational properties and to elaborate the nature of electro-chemical interaction present within the current system, so that the factors responsible for the desired results can be understood easily in detail. The HOMO–LUMO studies of SiO 2 /SCN explore different global and local chemical descriptors like, electronegativity, chemical potential, chemical hardness, chemical softness, electrophilicity index and energy gap. Herein, our motive is to study the improved electronic, thermal, and vibrational properties of SiO 2 /SCN due to the interaction of SCN with silicon dioxide atoms at the molecular scale level and to explore their insights which have different applications as the scaffold of many electrolyte materials in secondary batteries, supercapacitors, and solar cells etc.