DFT Studies on the Stoichiometric Thorium Oxide Clusters(ThO2)n(n = 1~5): Electronic and Structural Properties
摘要：Density functional theory(DFT) calculations are performed to investigate the electronic and structural properties of the stoichiometric thorium oxide clusters(ThO2)n-/0(n = 1~5). Generalized Koopmans' theorem is applied to predict the vertical detachment energies(VDEs)which are used to simulate the anionic photoelectron spectra(PES). Molecular orbital analyses are performed as well to analyze the chemical bonding in these thorium oxide clusters. The results show that the ground states of(ThO2)_n-/0(n = 1~5) clusters prefer the low-spin structures. With increasing of the cluster size(n), the structure parameters of(ThO2)n-/0(n = 1~5) gradually evolve toward bulk thorium oxide species. It shows that both the coordination number and the average bond length increase gradually in(ThO2)n-/0(n = 1~5) to approach that of ThO2 bulk. What's more, the vibration frequencies of Th=O double bonds are found to be decreasing along with the increased cluster size.
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結(jié)構(gòu)化學(xué)雜志
結(jié)構(gòu)化學(xué)雜志， 月刊，本刊重視學(xué)術(shù)導(dǎo)向，堅(jiān)持科學(xué)性、學(xué)術(shù)性、先進(jìn)性、創(chuàng)新性，刊載內(nèi)容涉及的欄目：有機(jī)化學(xué)、無(wú)機(jī)化學(xué)、合成化學(xué)、結(jié)構(gòu)化學(xué)、材料科學(xué)、藥物化學(xué)、晶體學(xué)、理論化學(xué)等。等。于1982年經(jīng)新聞總署批準(zhǔn)的正規(guī)刊物。
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