Interaction of Na, Mg, Al, Si with carbon nanotube (CNT): NMR and IR study |
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Authors: | M Monajjemi L Mahdavian F Mollaamin and M Khaleghian |
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Abstract: | A Quantum Mechanics (QM) is used for investigated the nature of metals transport and interaction with single-walled carbon
nanotubes (SWCNTs) inter membranes. Metal species can be transported actively by a combination of SWCNT-membranes conducting
channels that have been used for bio-molecular and detection. This study is based on the interaction of Na, Mg, Al, and Si
with the structural features of SWCNTs in the ground state ab initio, HF theory and DFT calculation have been performed with
the program Gaussian A7 package suite of programs. We used HF and DFT (B3LYP) method for calculation energy, chemical shift
nucleus magnetic resonance and proportion thermodynamic by DFT-IR and DFT-NMR for RWCNT in absence and presence metals. The
basis set used 6-31G and 6-31G* that increasing electronegativity metals increased the total energy. The proportion SWCNTs
were changed by them. In this study presented a comprehensive on effects of metals on SWCNTs, which are on theirs electronic
structure, and transfer of charge from metal to SWCNTs. The results are presented for T = 310 K, the temperature of human’s
body. |
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