A Computational Characterization of CH₄@C₆₀

The recently synthetically prepared endohedral CH₄@C₆₀ was characterized here using calculations—namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X...

全面介紹

書目詳細資料

Principais autores:	Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz
格式:	Artigo
語言:	Inglês
出版:	MDPI AG 2024-02-01
叢編:	Inorganics
主題:	metallic and non-metallic endohedrals fullerene encapsulation stability calculations theory–experiment comparison
在線閱讀:	https://www.mdpi.com/2304-6740/12/3/64
標簽:	添加標簽 沒有標簽, 成為第一個標記此記錄!