基于色散校正的密度泛函理论研究Au（111）表面羧基和胺官能化的碳硼烷自组装膜
Carboxyl and Amine Functionalized Carboranethiol SAMs on Au(111) : A Dispersion Corrected Density Functional Theory Study
摘要：
采用密度泛函理论计算了未重构Au（111）上羧基和胺官能化碳硼烷硫醇的孤立相和单层相的形态和电子性质。这些基团在金上组装原始吸附层时是有效的，并且当暴露在SAM环境界面时也提供功能。两个官能团所带来的各向异性增加碳硼烷硫醇相对于表面法线和解离化学吸附能的绝对值的倾斜。位置异构化和官能团改变了分子的偶极矩，从而影响吸附特性。尽管羧酸和胺基具有不同的化学性质，但它们对碳硼烷硫醇的吸附特性具有相似的影响。紧密堆积有利于分子间相互作用，这相对于孤立吸附提供了更强的结合。具有官能团的碳硼烷硫醇可以以相同的横向方向排列或以分子彼此面对的二聚体构象排列。羧基和胺基团提供cabranethoxy自组装膜的官能化，并结合位置异构化将金的功函数的可调谐范围移动到更高的能量。
英文摘要：
The morphological and electronic properties of isolated and monolayer phases of carboxyl- and amine-functionalized carboranethiols on unreconstructed Au(111) were determined using density functional theory calculations by including van der Waals interactions. The groups are effective in the assembly of pristine adlayers on gold and also offer functionality when exposed at the SAM-environment interface. Anisotropy brought by both functional groups increases tilting of carboranethiols relative to the surface normal and absolute values of the dissociative chemisorption energies. Positional isomerization and the functional groups modify the molecular dipole moments which influnce the adsorption characteristics. Even though carboxylic acid and amine groups have different chemical properties, they have similar effects on the adsoprtion characteristics of carboranethiols. Dense packing favors intermolecular interactions which gives a stronger binding relative to isolated adsorption. The carboranethiols with the functional groups can be arranged in the same lateral direction or in a dimer conformation with molecues facing each other. Carboxyl and amine groups offer functionalization of cabranethiol SAMs and in conjuction with positional isomerization shift tunability ranges of the work function of gold to higher energies.
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