Impact of tetragonal rings on the stability of small fullerenes encapsulated with noble gas: A density functional theory survey

摘要: Abstract First-principles calculations have been applied to investigate low-lying C32 fullerenes and their noble gas endohedral complexes X@C32. We find that thermodynamic stabilities of related systems may change the different extent when is encaged, which reveals selectivity encapsulation for inert on pristine fullerenes. A non-classical fullerene with D4d symmetry predicted as most stable structure relative its compounds enhance enlargement inserted rare gas. The fragment including one square adjoined four hexagons plays a substantial role specific corresponding complexes.