Density-functional-theory-based study of interaction of DNA/RNA nucleobases with hydroxyl- and carboxyl-functionalized armchair (6,6)CNT

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• 作者：Wenjing Sun^a ; ^b ; ^{swj_gdmc@163.com} ; Jianghao Zhao^c ; ; Zheng Du^d
• 关键词：Carbon nanotubes (CNT) ; Oxygen group functionalization ; DNA/RNA nucleobases ; Adsorption ; Density functional theory
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1102
• 期：Complete
• 页码：60-68
• 全文大小：2977 K
• 卷排序：1102

文摘

The adsorption of nucleobases on CNT, CNT-OH, CNT-COOH was studied by DFT method. Hydrogen-bonding interaction is the main force for stabilizing bases on CNT-COOH and CNT-OH surface. CNT-OH and CNT-COOH can bind with bases with different bind strength.