DFT calculations both at 0K in energy optimization procedure and at finite temperature in ab initio molecular dynamics (AIMD) calculations are used to characterize the adsorption of the hydrogen chloride molecule on a carbonaceous cluster in which a carbon vacancy has been created by removing one carbon atom. This aims at modeling the defective surface of the small graphitic basic structural units that constitute soot nanoparticles, as experimentally evidenced. The results show that HCl can be easily dissociated at the vacancy site of the surface, resulting in the formation of a chlorinated site at the carbonaceous surface, which could have different structures depending on the thermodynamics of the reactions. Then, the resulting chlorinated carbonaceous surfaces are used as model substrates to characterize the first stages of the adsorption of water molecules on chlorinated soot. It is thus shown that adsorbed chlorine atoms may act as an efficient nucleation center for water trapping at the surface of soot. These results represent a new step towards a better understanding of the soot behavior in industrial or domestic fire situations, as well as in marine atmospheric environment where oxidant and chlorinated species are ubiquitous.

从头计算从0K的能量优化程序和有限温度的DFT计算分子动力学（AIMD）计算用于表征氯化氢分子在含碳簇上的吸附特性，在该簇中，碳原子团是通过除去一个碳原子而形成的。实验证明，这旨在对构成烟灰纳米颗粒的小石墨基本结构单元的缺陷表面进行建模。结果表明，HCl易于在表面的空位解离，导致在碳质表面形成氯化位，根据反应的热力学，其结构可能不同。然后，将所得的氯化碳质表面用作模型基质，以表征水分子在氯化烟灰上的吸附的第一阶段。因此表明，吸附的氯原子可以作为有效的成核中心，用于将水捕集在烟灰表面。这些结果代表了朝着更好地理解工业或家庭火灾情况下以及普遍存在氧化剂和氯化物的海洋大气环境中的烟尘行为迈出的新一步。