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Severe PM2.5 (particulate matter with aerodynamic diameter smaller than 2.5 um) pollution in China, with adverse impact on human health and global climate change, has raised great concern in recent years. The volatile organic compound (VOC) is suggested to be a significant precursor of PM2.5, but which VOC structure contributes the most to the aerosol particulate formation is still an open question. With large space occupation and complex structures (cyclic, linear and branched), VOCs together with inorganics may play a critical role in atmospheric new particle formation (NPF). To explore the effect of molecular structure on nucleation in NPF, a multi-component (H2SO4-HNO3-NH3-VOC) kinetic model is established based on the gas kinetic theory and graph theory. As the most common VOCs in the atmosphere, alkanes with 2-15 carbons are selected for model analysis. The results show that alkanes especially those with a cyclic structure or carbon number >= 4 results in the highest rate of NPF within the species considered in this study. The dominant size of nuclei, as well as the concentration of particles (larger than 1 nm), is enhanced by the increasing carbon number in alkanes. Taking the alkanes with same carbon number for comparison, the contribution to the nucleation by molecular structure is found to follow the order cyclic > linear > branched, and inversely proportion to branching number.