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| 1 | A first-principles study of the structural,electronic and elastic properties of solid nitromethane under pressure显示文摘The structural,electronic and elastic properties of solid nitromethane are investigated under pressure by performing first-principles density functional theory(DFT)calculations within the generalized gradient approximation(GGA)and the local density approximation(LDA).The obtained ground state structure properties are found to be consistent with existing experimental and theoretical results.The pressure-induced variations of structure parameters(a,b,c and V)indicate that the solid nitromethane has an anisotropic compressibility,and the compression along the c direction is more difficult than along a and b directions.From the vibration curves of intermolecular bond length and bond angle,we find that the C—N bond is the most sensitive among these bonds under pressure,suggesting that the C—N bonds may be broken first under external loading.The influence of pressure on the electronic properties of solid NM has been studied,indicating that solid NM is an insulating compound with a large indirect band gap and tends to be a semiconductor with increasing pressure.Finally,we predict the elastic constants and their pressure dependence for the solid NM with the bulk modulus,Young’s modulus,shear modulus and the Poisson’s ratio derived. | CHANG Jing ZHOU XiaoLin ZHAO GuoPing WANG Li | 2013 | Science China(Physics,Mechanics & Astronomy)2013，56，10： | 4 |
| 2 | High pressure supramolecular chemistry显示文摘High pressure supramolecular chemistry is a developing interdisciplinary field. The use of high pressure for the study and fabrication of supramolecular systems has been explored only in the past few years. Such studies would shed light on the nature of the structures and functions of the complex supramolecular architectures. In this review, systematic progress made in this field is introduced based on the recent achievements. Special attention is paid to pressure-driven novel properties and functions of supramolecular assemblies resulting from the changes of molecular conformations, intermolecular interactions and supramolecular arrangements under high pressure. | Kai Wang Shourui Li Xiao Tan Guanjun Xiao Bingbing Liu Bo Zou | 2014 | Chinese Science Bulletin2014，59，36： | 1 |
| 3 | SrH_(2)分子在外电场作用下基态性质及激发特性研究显示文摘采用密度泛函理论,以DGDZVP为基组,采用wB97XD方法研究了不同外电场(0~0.05 a.u.)对SrH_(2)分子基态几何结构、电荷布局、偶极矩、总能量、最高占据轨道(HOMO)能级、最低空轨道(LUMO)能级及能隙(E_(g))、红外和拉曼光谱及电子激发特性的影响.研究结果显示:键长和偶极矩随外电场的增大而增大,键角、总能量、HOMO能级、LUMO能级和能隙随外电场的增大而减小,Sr原子正电性随外电场的增大而减弱,H原子负电性也随外电场的增大而减弱,红外和拉曼光谱在外电场的作用下都出现了红移,其强度也发生了明显的变化,前26个激发态激发能、振子波长和振子强度都随外电场变化而发生了比较复杂的变化,说明SrH_(2)分子光谱和激发特性均易受外电场的影响,这对材料的光学特性研究提供理论参考. | 王路路 刘家兴 黄瑞 任海松 陈德良 | 2023 | 四川师范大学学报(自然科学版)2023，46，5： | 0 |
| 4 | First-principles study on electronic structure and conductivity of Sn-doped Ga_(1:375)In_(0:625)O_3显示文摘The structural properties, band structures and densities of states of Sn-doped Ga1:375In0:625O3 with a Sn atom substituting for the Ga atom or a Sn atom substituting for the In atom are calculated by using the firstprinciples method. The substitution of the Sn atom for the Ga atom in Ga1:375In0:625O3(Ga1:25In0:625Sn0:125O3/has larger lattice parameters and stronger Sn–O ionic bonds than that of the substitutional doping of the Sn atom for the In atom in Ga1:375In0:625O3(Ga1:375In0:5Sn0:125O3/. Results show that the Sn atom is preferentially substituted for the In atom in Sn-doped Ga1:375In0:625O3. Sn-doped Ga1:375In0:625O3 exhibits n-type metallic conductivity,and the impurity bands are mainly provided by the Sn 5s states. The optical band gap of Ga1:375In0:5Sn0:125O3is larger than that of Ga1:25In0:625Sn0:125O3. Ga1:25In0:625Sn0:125O3 has a smaller electron effective mass and a slightly larger mobility. However, Ga1:375In0:5Sn0:125O3 has a larger relative electron number and a slightly higher conductivity. | 赵银女 闫金良 徐诚阳 | 2015 | Journal of Semiconductors2015，36，1： | 0 |
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