Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confi...Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confirms the formation of sp^3 bonds between C60 molecules. Specific heat is then measured over the temperature range of 300-2 K. It is found that its specific heat values are significantly less than those in fullerite within the region of 80-2K, and this huge reduction is attributed to the suppression of intermolecular librational modes in polymerized C60. An excellent fit to the experimental data over the entire temperature range is provided by a model, which needs to include only three-dimensional and two-dimensional translational modes in various contributions at different temperatures.展开更多
Large-scale and long-time molecular-dynamics simulations are used to investigate the temperature dependences of elastic properties for amorphous SiO2. The elastic moduli increase in a temperature range up to 1600 K an...Large-scale and long-time molecular-dynamics simulations are used to investigate the temperature dependences of elastic properties for amorphous SiO2. The elastic moduli increase in a temperature range up to 1600 K and decrease thereafter. The anomalous behaviour in elasticity is explained by analysing the changes of atomic-scale structure with respect to increment of temperature. The mechanism originates predominantly from distortion of the SiO4 tetrahedra network in low-temperature ranges. At an elevated temperature range, thermal-induced Si-O bond stretching dominates the process and leads to normal temperature dependence of elastic properties.展开更多
基金Supported by the National Basic Research Programme of China under Grant No 2006CB705600, the National Natural Science Foundation of China under Grant No 10674060, the Natural Science Foundation of Jiangsu Province under Grant No BK2006109, the Doctoral Programme in Higher Education, and Baptist University of Hong Kong （FRG/05-06/I-52）.
文摘Polymerization of C60 is realized under high temperature and high pressure. X-ray diffraction reveals a rhombohedral lattice structure in the product, and solid-state ^13C nuclear magnetic resonance spectroscopy confirms the formation of sp^3 bonds between C60 molecules. Specific heat is then measured over the temperature range of 300-2 K. It is found that its specific heat values are significantly less than those in fullerite within the region of 80-2K, and this huge reduction is attributed to the suppression of intermolecular librational modes in polymerized C60. An excellent fit to the experimental data over the entire temperature range is provided by a model, which needs to include only three-dimensional and two-dimensional translational modes in various contributions at different temperatures.
基金Supported by the National Natural Science Foundation of China and the National Science Fund for Distinguished Young Scholars under Grant Nos 90403027 and 50772114.
文摘Large-scale and long-time molecular-dynamics simulations are used to investigate the temperature dependences of elastic properties for amorphous SiO2. The elastic moduli increase in a temperature range up to 1600 K and decrease thereafter. The anomalous behaviour in elasticity is explained by analysing the changes of atomic-scale structure with respect to increment of temperature. The mechanism originates predominantly from distortion of the SiO4 tetrahedra network in low-temperature ranges. At an elevated temperature range, thermal-induced Si-O bond stretching dominates the process and leads to normal temperature dependence of elastic properties.
