γ-石墨炔BN类似物吸附碱基G、C和G-C碱基对的理论研究利用密度泛函方法对脱氧核糖核酸（DNA）的碱基鸟嘌呤（G）和胞嘧啶（C）与γ¬型石墨炔BN类似物片相互作用进行理论研究。碱基G和C吸附在γ¬型石墨炔BN类似物片时存在电荷的转移和一些主要键角的变化，而且碱基与碱基对所带的电荷为正值，但是没有改变碱基的基本结构和信息。在复合体系中碱基和碱基对与γ¬型石墨炔BN类似物片之间的平面距离约为3.2Å。碱基与γ¬型石墨炔BN类似物片的相互作用的能量在8.67至21.67kcal/mol,碱基的相互作用能的大小顺序是：G>C。
关键词：碱基 γ¬型石墨炔BN类似物片 相互作用能
The study on nuclebases (guanine、cytosine) and base pair（guanine-cytosine）adsorbed upon the gamma graphdiyne BN analogues
Abstract: The interaction of deoxyribonucleic acid(DNA) nucleobases(guanine、cytosine)with the gamma graphdiyne BN analogues sheet was studied by density functional theory methods with the basis sets. At the same time we found that there is charge transfer and the change of bond angle, and bases and base pair with the charge is positive. However, the foundamental nature of DNA/RNA bases and the gamma graphdiyne BN analogues sheet remains unchanged upon adsorption. In the complex system, the plane distance, between base and base pair with the gamma - graphdiyne BN analog sheet, is about 3.2 Å. The interaction energies, ranging from 8.67 to 21.67kcal/mol, increase order of C and G .
Key words: nucleobases gamma graphdiyne BN analogues sheet the interaction energies
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