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• W1967090236 abstract "Encapsulation of few amino acids inside (13, 0) single‐walled carbon nanotube (SWCNT) has been investigated through calculations within DFT‐based method. We find that zwitterionic‐Gly acid adsorption is bound stronger to the inner surface of the tube in comparison to nonionic‐Gly counterparts, as well as on phenylalanine, histidine and cysteine amino acids. The interaction of amino acids with the outer surface of the tube has also been investigated, and the results show that amino acids were incorporated inside the nanotube can form a more stable complex than that adsorbed on the outer surface of the tube. Compared to the case for CNTs with large diameters, the adsorption energy is found to be increased in the low‐curvature case. Furthermore, first principles MD simulation carried out at room temperature show that when zwitteronic–Gly was incorporated inside the tube, the C–C bond of glycine was broken and then a proton transfers from amino (N) to carboxyl (O) group." @default.
• W1967090236 created "2016-06-24" @default.
• W1967090236 creator A5076353070 @default.
• W1967090236 date "2010-01-01" @default.
• W1967090236 modified "2023-09-26" @default.
• W1967090236 title "Calculations of Encapsulation of Amino Acids Inside the (13, 0) Single‐walled Carbon Nanotube" @default.
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• W1967090236 doi "https://doi.org/10.1080/15363830903293594" @default.
• W1967090236 hasPublicationYear "2010" @default.
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