The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes ...The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-96.951 39 a.u. at R = 5.46ao. When R approaches to infinity, the total energy of thirteen lithium atoms has the value of-96.564 38 a.u. So the binding energy of Lii3 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Lii3 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, 0.494 eV for Li3, 0.7878 eV for Li4. 0.632 eV for Lis, and 0.674 eV for Liv calculated by us previously. This means that the Li13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy.展开更多
The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou's ...The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-29.8279 a.u. at R = 14.50 ao. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Lh is 0.020 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy per atom of 0.494 eV for Lia and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R = 14.50 ao with a greater binding energy.展开更多
Phosphine, a ubiquitous trace gas in the atmosphere, acts as a carrier of gasous phosphorus in the biogeochemical cycle. The research of phosphine will show new light on the mechanisms of how the phos- phorus suppleme...Phosphine, a ubiquitous trace gas in the atmosphere, acts as a carrier of gasous phosphorus in the biogeochemical cycle. The research of phosphine will show new light on the mechanisms of how the phos- phorus supplement influence the biogeochemical cycle and global wanning. In this paper, we detect the phosphine in Arctic Pole area for the first time. The result shows that matrix-bound phosphine(MBP) ex- ists in all the samplings. Phosphine distributions varied with different environmental origins. Average phosphine concentrations in tundra soil, lake sediments, sea sediments, seabird-droppings and deer guanos were 14.17ng/kg dry, 35.44 kg dry, 67.20 kg dry, 32.9 ng/kg dry, and 25.52 ng/kg dry re- spectively. Correlation analysis shows that there is an obviously positive correlation between Porg and MBP. It could be concluded that anaerobic decomposition of Porg and the mechano-chemistry action of the rock probably are the possible reasons explaining the mechanism of MBP production in Arctic Pole area.展开更多
基金supported by National Natural Science Foundation of China under Grant No.19974027
文摘The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-96.951 39 a.u. at R = 5.46ao. When R approaches to infinity, the total energy of thirteen lithium atoms has the value of-96.564 38 a.u. So the binding energy of Lii3 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Lii3 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, 0.494 eV for Li3, 0.7878 eV for Li4. 0.632 eV for Lis, and 0.674 eV for Liv calculated by us previously. This means that the Li13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy.
基金The project supported by National Natural Science Foundation of China under Grant No. 19974027
文摘The formation mechanism for the regular tetrahedral structure of Li4 cluster is proposed. The curve of the total energy versus the separation R between the two nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of-29.8279 a.u. at R = 14.50 ao. When R approaches infinity the total energy of four lithium atoms has the value of-29.7121 a.u. So the binding energy of Li4 with respect to four lithium atoms is the difference of 0.1158 a.u.for the above two energy values. Therefore the binding energy per atom for Lh is 0.020 a.u., or 0.7878 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, the binding energy per atom of 0.494 eV for Lia and the binding energy per atom of 0.632 eV for Li5 calculated previously by us. This means that the Li4 cluster may be formed stably in a regular tetrahedral structure of side length R = 14.50 ao with a greater binding energy.
基金Supported by the National High Technology. Research and Development Program of China (No. 2008AA09Z114);the Polar Science Research Founda- tion (No. 20070214);the Opening Foundation of State Key Laboratory of Pollution Control and Resource Reuse of Nanjing University (No. PCRRF08016);the National Ocean Science Foundation (No. 2008614)
文摘Phosphine, a ubiquitous trace gas in the atmosphere, acts as a carrier of gasous phosphorus in the biogeochemical cycle. The research of phosphine will show new light on the mechanisms of how the phos- phorus supplement influence the biogeochemical cycle and global wanning. In this paper, we detect the phosphine in Arctic Pole area for the first time. The result shows that matrix-bound phosphine(MBP) ex- ists in all the samplings. Phosphine distributions varied with different environmental origins. Average phosphine concentrations in tundra soil, lake sediments, sea sediments, seabird-droppings and deer guanos were 14.17ng/kg dry, 35.44 kg dry, 67.20 kg dry, 32.9 ng/kg dry, and 25.52 ng/kg dry re- spectively. Correlation analysis shows that there is an obviously positive correlation between Porg and MBP. It could be concluded that anaerobic decomposition of Porg and the mechano-chemistry action of the rock probably are the possible reasons explaining the mechanism of MBP production in Arctic Pole area.