论文部分内容阅读
为研究纳米线的形成机理,通过密度泛函理论(DFT)研究了贵金属(铂)在脱质子化1,3-环加成石墨烯上的吸附.研究发现:(1)吸附在1,3-环加成石墨烯上的铂原子引起该结构的脱质子化过程并形成脱质子化1,3-环加成石墨烯;(2)贵金属在脱质子化1,3-环加成石墨烯上的锚定位是氮原子邻位的碳原子,这在邻位碳原子的平均巴德电荷分析(高达1.0e)中得到进一步的证实;(3)铂原子在相邻的脱质子化吡啶炔单元上形成金属纳米线,并且该纳米线比相应的铂团簇稳定得多;(4)电子结构分析表明,铂的吸附并没有从根本上改变脱质子化1,3-环加成石墨烯的电子性质.铂金属的掺杂使得Pt6团簇吸附形成的复合物呈现金属性,而Pt6纳米线形成的复合物则为半金属性.
In order to study the formation mechanism of nanowires, the adsorption of noble metal (Pt) on deprotonated 1,3-cycloaddition graphene was studied by density functional theory (DFT). The results showed that: (1) - Platinum atoms on the cycloaddition graphene cause deprotonation of the structure and form deprotonated 1,3-cycloaddition graphene; (2) the deprotonated 1,3-cycloaddition graphene Is the carbon atom ortho to the nitrogen atom, which is further confirmed by the average Bard charge analysis (up to 1.0 e) of the ortho carbon atom; (3) the platinum atom is further confirmed in the adjacent deprotonated pyridine alkyne (4) The electronic structure analysis shows that the adsorption of platinum does not fundamentally change the deprotonated 1,3-cycloaddition of graphene Of the electronic properties of the Pt metal doping Pt6 cluster adsorption complex formed by the metal, while the Pt6 nanowire composite is semi-metallic.