论文标题
羧基和胺官能化的Carboranethiol Sams在AU上（111）：分散校正密度功能理论研究
Carboxyl and Amine Functionalized Carboranethiol SAMs on Au(111) : A Dispersion Corrected Density Functional Theory Study
论文作者
论文摘要
通过包括范德华的相互作用，使用密度功能理论计算确定了羧基和胺官能化的carboran硫醇在未结构的AU上（111）上分离的和单层的形态和电子特性。这些小组可有效地组装原始的金牌在黄金上，并且在SAM环境界面暴露时也提供功能。两个官能团带来的各向异性都增加了碳纤维硫醇的倾斜度相对于解离化学吸附能的表面正常和绝对值。位置异构化和官能团改变了膨胀吸附特性的分子偶极矩。即使羧酸和胺基具有不同的化学特性，它们对碳硫酸硫醇的adsodtion特性也具有相似的影响。密集的堆积有利于分子间相互作用，相对于孤立的吸附，具有更强的结合。具有官能团的碳纤维硫醇可以在相同的侧向方向上或与彼此面对的分子构型构型。羧基和胺基提供了Cabranethiol SAM的功能化，并与黄金工作功能的位置异构化可调性范围相结合。
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.
