Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Density Functional Study on the Adsorption of 5-Membered N-Heterocycles on B/N/BN-Doped Graphene: Coronene as a Model System
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-06 00:00:00 , DOI: 10.1021/acsomega.8b02340 Bapan Saha 1 , Pradip Kr. Bhattacharyya 2
ACS Omega ( IF 3.7 ) Pub Date : 2018-12-06 00:00:00 , DOI: 10.1021/acsomega.8b02340 Bapan Saha 1 , Pradip Kr. Bhattacharyya 2
Affiliation
|
Adsorption of seven 5-membered N-heterocycles on B/N/BN-doped graphene (with coronene as a model system) has been studied using density functional theory (DFT). The geometry of the complexes validated the involvement of both π···π stacking and N–H···π interaction in the adsorption process. The stability of the complexes is measured in terms of stabilization energy, and the results suggested that the complexes are stable enough (stabilization energies are in the range of 7.61–14.77 kcal mol–1). Studies confirmed the stability of complexes in the solvent phase too irrespective of the dielectric of the solvent. Dispersive force is the major mode of interaction in stabilizing the complexes. Natural bond orbital analysis indicated a small contribution from electrostatic and covalent interactions. Thermochemical analysis revealed that the complexation is exothermic in nature and favorable at a lower temperature. Adsorption of N-heterocycles exerts a nominal impact on the electronic properties of the undoped/doped graphene. The study presents a simple approach to introduce an arbitrary functionality to undoped/doped graphene by preserving its electronic properties.
中文翻译：
B / N / BN掺杂石墨烯上5元N-杂环吸附模型的密度泛函研究
利用密度泛函理论（DFT）研究了B / N / BN掺杂的石墨烯（以ron烯为模型系统）上七个七元N-杂环的吸附。配合物的几何结构证实了π···π堆积和NH···π相互作用都参与了吸附过程。用稳定能测量复合物的稳定性，结果表明该复合物足够稳定（稳定能在7.61–14.77 kcal mol –1范围内。）。研究证实了络合物在溶剂相中的稳定性也与溶剂的介电常数无关。分散力是稳定复合物的主要相互作用方式。自然键轨道分析表明，静电和共价相互作用的贡献很小。热化学分析表明，该络合物本质上是放热的，并且在较低温度下是有利的。N-杂环的吸附对未掺杂/掺杂的石墨烯的电子性能产生名义上的影响。这项研究提出了一种简单的方法，通过保留其电子特性，将任意功能引入未掺杂/掺杂的石墨烯。
更新日期：2018-12-06
中文翻译：
B / N / BN掺杂石墨烯上5元N-杂环吸附模型的密度泛函研究
利用密度泛函理论（DFT）研究了B / N / BN掺杂的石墨烯（以ron烯为模型系统）上七个七元N-杂环的吸附。配合物的几何结构证实了π···π堆积和NH···π相互作用都参与了吸附过程。用稳定能测量复合物的稳定性，结果表明该复合物足够稳定（稳定能在7.61–14.77 kcal mol –1范围内。）。研究证实了络合物在溶剂相中的稳定性也与溶剂的介电常数无关。分散力是稳定复合物的主要相互作用方式。自然键轨道分析表明，静电和共价相互作用的贡献很小。热化学分析表明，该络合物本质上是放热的，并且在较低温度下是有利的。N-杂环的吸附对未掺杂/掺杂的石墨烯的电子性能产生名义上的影响。这项研究提出了一种简单的方法，通过保留其电子特性，将任意功能引入未掺杂/掺杂的石墨烯。
京公网安备 11010802027423号