The adsorption of boron, beryllium and lithium clusters on graphitic carbon nitride g-C₃N₄, and the adsorption of styrene molecule on the B, Be, Li cluster/g-C₃N₄ sheet have been investigated through the density functional theory (DFT) calculations. Our calculations show distortion of the geometry of the clusters when coordinating with the g-C₃N₄ sheet. Boron (n = 5 and 6), beryllium (n = 2–4, 6) and Li₃ cluster on g-C₃N₄ present characteristics to adsorb a styrene molecule. The styrene on Be₄/g-C₃N₄ system exhibits better adsorption, due to the beryllium atoms have strong interactions with the π-orbitals of the aromatic ring of the styrene molecule. The study of natural bond orbitals of styrene-cluster/g-C₃N₄ systems showed the donation process from the styrene molecule and the g-C₃N₄ sheet towards the boron, beryllium and lithium clusters. Only back donation was observed the boron and beryllium clusters.

通过密度泛函理论（DFT）计算研究了石墨氮化碳gC ₃ N ₄上硼，铍和锂团簇的吸附以及B，Be，Li簇/ gC ₃ N ₄板上苯乙烯分子的吸附。。我们的计算结果表明，与gC ₃ N ₄板材配合时，团簇的几何形状发生了变形。gC ₃ N ₄上的硼（n = 5和6），铍（n = 2-4、6）和Li ₃团簇具有吸附苯乙烯分子的特性。Be ₄ / gC ₃ N ₄上的苯乙烯由于铍原子与苯乙烯分子芳环的π-轨道具有很强的相互作用，因此该体系具有更好的吸附性。对苯乙烯-簇/ gC ₃ N ₄体系的自然键轨道的研究表明，苯乙烯分子和gC ₃ N ₄薄层向硼，铍和锂簇的捐赠过程。仅观察到背捐赠的硼和铍簇。