Structural and dynamic properties of (SiO2)6 silica nanostructures: a quantum molecular dynamics study.
Structural and dynamic properties of the building block of silica nanowires, (SiO2)6, are investigated by Born-Oppenheimer quantum molecular dynamics simulations. Thirteen conformers have been identified, seven of which have not been reported before. The energy component analysis shows that the lower electrostatic interaction differentiates the global minimum from the other structures. We also observe that the maximum hardness principle can be employed to justify the molecular stability for this system. Time profiles of a few density functional reactivity indices exhibit correlations of dynamic fluctuations between HOMO and LUMO and between chemical potential and hardness. Electrophilicity, nucleaofugality, and electrofugality indices are found to change concurrently and significantly, indicating that the nanostructures sampled during the dynamic process are exceedingly reactive and rich in chemistry.
Zhong
Aiguo
A
Department of Chemistry, Taizhou College, Linhai, Zhejiang 317000, People's Republic of China.
Rong
Chunying
C
Liu
Shubin
S
D003198:Computer Simulation; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry*; D011789:Quantum Theory; D012822:Silicon Dioxide / Q000737:chemistry*; D055672:Static Electricity; D013997:Time Factors
D012822:Silicon Dioxide