Interaction of pure and metal atom substituted carbon nanocages with CNCl: a DFT study

Baei, MT; Taghartapeh, MR; Soltani, A; Amirabadi, KH; Gholami, N

Soltani, A (reprint author), Golestan Univ Med Sci, Rheumatol Res Ctr, Gorgan, Iran.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2017; 11 (2): 354

Abstract

Here, we studied the sensing ability of pure C-24, C-32, C-60, B-, and AlC59 nano-cages toward the CNCl molecule using DFT calculations. Noticeably, t......

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