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HO-PAMAM-2.5 G-protected lanthanum cluster was studied by Virtual Molecule(VM) software. Molecular dynamics (MD) simulation of the nanocomposite system was performed from the view-points of molecular structure and energy′s fluctuation in NVT system. The motivation of this work was to understand the stability and mechanism of the nanocomposite in different proportion. The molecular dynamics simulation results reveal that when the quantity of La in per HO-PAMAM-2.5G amounted to 0～60, the radius of gyration of HO-PAMAM-2.5/La nanocomposite is obviously decreased. The potential energy (PE) that determines the stability of nanocomposite is different according to the quantity of La. The energy of the nanocomposite fluctuated clearly within the range of 0～50 La atoms and this fluctuation gradually tends to flatness in 50～80. While the quantity of La reaches 60, the energy of the nanocomposite drops to the lowest point, the system is steady relatively. Whereafter, according to the simulation results, HO-PAMAM-2.5 G-protected lanthanum clusters were prepared and characterized by transmission electron microscopy (TEM). The result is consistent with MD simulation.
Molecular Dynamics (MD) simulation of the nanocomposite system was performed from the view-points of molecular structure and energy's fluctuation in NVT system. The HO-PAMAM-2.5 G-protected lanthanum cluster was studied by Virtual Molecule (VM) software. motivation of this work was to understand the stability and mechanism of the nanocomposite in different proportions. The molecular dynamics simulation results reveal that when the quantity of La in per HO-PAMAM-2.5Gvalued to 0-60, the radius of gyration of HO -PAMAM-2.5 / La nanocomposite is obviously decreased. The potential energy (PE) that determines the stability of nanocomposite is different according to the quantity of La. The energy of the nanocomposite fluctuated clearly within the range of 0 ~ 50 La atoms and this While the quantity of La 60, the energy of the nanocomposite drops to the lowest point, the system is steady steady. Whereafter, according to the simu lation results, HO-PAMAM-2.5 G-protected lanthanum clusters were prepared and characterized by transmission electron microscopy (TEM). The result is consistent with MD simulation.