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Interaction of different types of nanocages (Al
<sub/>12</sub>
N
<sub/>12</sub>
, Al
<sub/>12</sub>
P
<sub/>12</sub>
, B
<sub/>12</sub>
N
<sub/>12</sub>
, Be
<sub/>12</sub>
O
<sub/>12</sub>
, Mg
<sub/>12</sub>
O
<sub/>12</sub>
, Si
<sub/>12</sub>
C
<sub/>12</sub>
and C
<sub/>24</sub>
) with HCN and ClCN: DFT, TD-DFT, QTAIM, and NBO calculations

Interaction of different types of nanocages (Al ₁₂ N ₁₂ , Al ₁₂ P ₁₂ , B ₁₂ N ₁₂ , Be ₁₂ O ₁₂ , Mg ₁₂ O ₁₂ , Si ₁₂ C ₁₂ and C ₂₄ ) with HCN and ClCN: DFT, TD-DFT, QTAIM, and NBO calculations

Farrokhpour, Hossein; Jouypazadeh, Hamidreza; Vakili Sohroforouzani, Shirin

期刊名称Molecular Physics
作者Farrokhpour, Hossein; Jouypazadeh, Hamidreza; Vakili Sohroforouzani, Shirin
印刷ISSN0026-8976
电子ISSN1362-3028
文件大小4558.32KB
发表时间2019-06-14
DOI10.1080/00268976.2019.1626506
页码1-12

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