Probing the structures and properties of Ti2Si20−/0 clusters by density functional theory calculations

• Published in: Chemical physics letters Vol. 707; pp. 108 - 112
• Main Authors: Lu, Sheng-Jie, Wu, Li-Shun, Lin, Feng
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2018
• Subjects: Aromaticity; Density functional theory calculations; Electronic properties; Geometric structures; Electronic properties; Geometric structures; Aromaticity; Density functional theory calculations
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2018.07.048

Both anionic and neutral Ti2Si20 have a C2h symmetric double hexagonal prisms stacked structure with the two Ti atoms encapsulated inside the silicon cage and exhibit significant aromaticity. [Display omitted] •Ti2Si20−/0 adopt a C2h symmetric double hexagonal prisms stacked structure.•The TiTi interactions in Ti2Si20−/0 are weak.•Ti2Si20−/0 exhibit significant aromaticity. We present a theoretical investigation on the structures and properties of Ti2Si20−/0 clusters using density functional theory calculations. The results showed that the global minima of both anionic and neutral Ti2Si20 adopt a C2h symmetric double hexagonal prisms stacked structure with the two Ti atoms encapsulated inside the silicon cage. Bond length, Wiberg bond order, constant electronic charge density, and molecular orbital analyses suggest that the TiTi interactions in Ti2Si20−/0 are weak. Interestingly, Ti2Si20−/0 exhibit significant 3D aromaticity, which play important roles in their structural stability.