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Nghiên cứu cấu trúc và độ bền của cluster anion Si n Fe ‐ (n = 8‐12), so sánh với dạng trung hòa và cation
Author(s) -
Thạch Phạm Ngọc,
Phi Nguyễn Duy,
Nhung Lê Thị Cẩm,
Trung Nguyễn Tiến,
Ngân Vũ Thị
Publication year - 2018
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.15625/vjc.2018-0023
Subject(s) - chemistry , cluster (spacecraft) , ion , organic chemistry , computer science , programming language
The geometries and stabilities of anionic Fe‐doped silicon cluster Si n Fe ‐ ( n = 8‐12) have been investigated by using density functional theory at the B3P86/6‐311+G(d) level of theory. The most stable isomers of the Si n Fe ‐ clusters are of the same structures as the neutrals, but different from the cation. The anionic clusters are more stable than the neutral and cationic ones. Especially, the Si 10 Fe‐ and Si 12 Fe ‐ clusters are of the most stability in the series while the Si 11 Fe ‐ is of the lowest stability. The neutral Si n Fe clusters possess relatively high ionization energies and very high electron affinity (~4 eV), thus they can be good candidates for the anions in the ionic liquids.