Department of Chemistry, Faculty of Basic Sciences, Tarbiat Modares University, Tehran, Iran.
J Mol Model. 2011 Apr;17(4):695-9. doi: 10.1007/s00894-010-0771-z. Epub 2010 Jun 8.
We have investigated the electronic and structural properties of covalent functionalization of the tip of (5,0) carbon nanotube (CNT) by di-keto and keto-enol forms of thymine (T) and uracil (U) nucleobases. Density functional theory (DFT) calculations have been performed to optimize the investigated structures and to calculate the properties such as dipole moment, bond length, band gap, total energy, binding energy and quadrupole coupling constant. The results indicated that, due to the functionalization of CNT by T and U, the hybrids exhibit new properties in which they are similar in both types of CNT-T and CNT-U hybrids.
我们研究了（5,0）碳纳米管（CNT）的尖端通过胸腺嘧啶（T）和尿嘧啶（U）碱基的二酮和酮-烯醇形式的共价官能化的电子和结构性质。进行了密度泛函理论（DFT）计算，以优化所研究的结构，并计算偶极矩、键长、带隙、总能量、结合能和四极耦合常数等性质。结果表明，由于 T 和 U 对 CNT 的官能化，这些杂化物表现出一些新的性质，在这两种类型的 CNT-T 和 CNT-U 杂化物中都具有相似的性质。
