The general formula of the mineral series of pumpellyite can be written as Ca<sub>2</sub>X<sub>2</sub>·(Y<sub>1-x</sub>Z<sub>x</sub>) Si<sub>3</sub>O<...The general formula of the mineral series of pumpellyite can be written as Ca<sub>2</sub>X<sub>2</sub>·(Y<sub>1-x</sub>Z<sub>x</sub>) Si<sub>3</sub>O<sub>10+x</sub>（OH）<sub>4-x</sub>, where X refers to M （2）sites occupied often by Al<sup>3+</sup>, and Y and Z refer to M （1） sites occupied by Mg and Al respectively. Julgoldite is an iron-rich endmember of the mineral series with an ideal formula Ca<sub>2</sub>Fe<sub>2</sub><sup>3+</sup>(Fe<sub>1-x</sub><sup>2+</sup>Fe<sub>x</sub><sup>3+</sup>)Si<sub>3</sub>O<sub>10+x</sub>（OH）<sub>4-x</sub>·展开更多
利用密度泛函理论(DFT)和波函数分析方法,从理论上探讨了三维碳球的光学性质。研究了紫外-可见光(Ultraviolet-visible, UV-vis)吸收光谱中的电子跃迁机制;通过跃迁密度矩阵图(Transition Density Matrix,TDM)和电荷差分密度图(Charge D...利用密度泛函理论(DFT)和波函数分析方法,从理论上探讨了三维碳球的光学性质。研究了紫外-可见光(Ultraviolet-visible, UV-vis)吸收光谱中的电子跃迁机制;通过跃迁密度矩阵图(Transition Density Matrix,TDM)和电荷差分密度图(Charge Density Difference, CDD),研究了三维碳球的电子激发特性;对拉曼(Raman)光谱进行了计算,并进一步解释了三维碳球的振动模式;利用静电势(Electrostatic Potential,ESP),研究了三维碳球与外界环境的相互作用;基于外加磁场下的磁感应电流,研究了三维碳球的电子离域程度。结果表明,三维碳球的吸收光谱主要在紫外光区域,并且有较强的电子离域能力。研究结果可为其他三维π共轭分子结构在线性光学和非线性光学中的应用提供理论基础。展开更多
文摘The general formula of the mineral series of pumpellyite can be written as Ca<sub>2</sub>X<sub>2</sub>·(Y<sub>1-x</sub>Z<sub>x</sub>) Si<sub>3</sub>O<sub>10+x</sub>（OH）<sub>4-x</sub>, where X refers to M （2）sites occupied often by Al<sup>3+</sup>, and Y and Z refer to M （1） sites occupied by Mg and Al respectively. Julgoldite is an iron-rich endmember of the mineral series with an ideal formula Ca<sub>2</sub>Fe<sub>2</sub><sup>3+</sup>(Fe<sub>1-x</sub><sup>2+</sup>Fe<sub>x</sub><sup>3+</sup>)Si<sub>3</sub>O<sub>10+x</sub>（OH）<sub>4-x</sub>·
基金supported by the National Key R&D Program of China(2021YFB3601502)the National Natural Science Foundation of China(51922014 and 22193044)+5 种基金the Key Research Program of Frontier Sciences,CAS(ZDBS-LY-SLH035)the West Light Foundation of CAS(2019-YDYLTD-002)the International Partnership Program of CAS(1A1365KYSB20200008)the Natural Science Foundation of Xinjiang(2021D01E05)the CAS Project for Young Scientists in Basic Research(YSBR-024)the Instrument Developing Project of CAS(GJJSTD20200007).
文摘利用密度泛函理论(DFT)和波函数分析方法,从理论上探讨了三维碳球的光学性质。研究了紫外-可见光(Ultraviolet-visible, UV-vis)吸收光谱中的电子跃迁机制;通过跃迁密度矩阵图(Transition Density Matrix,TDM)和电荷差分密度图(Charge Density Difference, CDD),研究了三维碳球的电子激发特性;对拉曼(Raman)光谱进行了计算,并进一步解释了三维碳球的振动模式;利用静电势(Electrostatic Potential,ESP),研究了三维碳球与外界环境的相互作用;基于外加磁场下的磁感应电流,研究了三维碳球的电子离域程度。结果表明,三维碳球的吸收光谱主要在紫外光区域,并且有较强的电子离域能力。研究结果可为其他三维π共轭分子结构在线性光学和非线性光学中的应用提供理论基础。
