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一种适用于原子团簇的多体展开新方案:以氮团簇为例
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作者 严威 朱永发 +3 位作者 谢炜宇 宋宏伟 张朝阳 杨明晖 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第6期717-727,I0002,共12页
多体展开方法虽然已经广泛地用于估算弱相互作用体系的能量,但是其并不适用于计算共价团簇和金属团簇的能量.本文提出了一种适用于计算共价体系能量的相互作用多体展开(IMBE)方法.在相互作用多体展开方法中,体系的能量表示为孤立原子的... 多体展开方法虽然已经广泛地用于估算弱相互作用体系的能量,但是其并不适用于计算共价团簇和金属团簇的能量.本文提出了一种适用于计算共价体系能量的相互作用多体展开(IMBE)方法.在相互作用多体展开方法中,体系的能量表示为孤立原子的能量及该原子与其他周围原子间相互作用的和.首先将该方法应用于计算氮团簇的能量,且多体展开截断至四体项.结果表明:与传统的多体展开方法相比,相互作用多体展开方法可以显著地降低能量误差.另外,以密度泛函理论计算结果为参考,相互作用多体展开方法估算能量的误差不依赖于体系的大小和结构,说明相互作用多体展开方法比较适合用于估算共价相互作用大体系的能量. 展开更多
关键词 多体展开 共价键 氮团簇
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Fabrication and properties of silver-based composites reinforced with carbon-coated Ti_(3)AlC_(2)
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作者 yong-fa zhu Wu-bian Tian +4 位作者 Dan-dan Wang Heng Zhang Jian-xiang Ding Pei-gen Zhang Zheng-ming Sun 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2021年第11期1836-1843,共8页
Ti_(3)AlC_(2)-reinforced Ag-based composites,which are used as sliding current collectors,electrical contacts,and electrode materials,exhibit remarkable performances.However,the interfacial reactions between Ag and Ti... Ti_(3)AlC_(2)-reinforced Ag-based composites,which are used as sliding current collectors,electrical contacts,and electrode materials,exhibit remarkable performances.However,the interfacial reactions between Ag and Ti_(3)AlC_(2) significantly degrade the electrical and thermal properties of these composites.To diminish these interfacial reactions,we fabricated carbon-coated Ti_(3)AlC_(2) particles(C@Ti_(3)AlC_(2))as reinforcement and prepared Ag–10wt%C@Ti_(3)AlC_(2) composites with carbon-layer thicknesses ranging from 50–200 nm.Compared with the uncoated Ag–Ti_(3)AlC_(2) composite,Ag–C@Ti_(3)AlC_(2) was found to have a better distribution of Ti_(3)AlC_(2) particles.With increases in the carbon-layer thickness,the Vickers hardness value and relative density of Ag–C@Ti_(3)AlC_(2) gradually decreases.With a carbon-layer thickness of 150 nm,we obtained the lowest resistivity of Ag–C@Ti_(3)AlC_(2) of 29.4135.5×10^(−9)Ω·m,which is half that of Ag–Ti_(3)AlC_(2)(66.7×10^(−9)Ω·m).The thermal conductivity of Ag–C@Ti_(3)AlC_(2) reached a maximum value of 135.5 W·m^(−1)·K^(−1) with a 200-nm carbon coating(~1.8 times that of Ag–Ti_(3)AlC_(2)).These results indicate that the carbon-coating method is a feasible strategy for improving the performance of Ag–C@Ti_(3)AlC_(2) composites. 展开更多
关键词 silver-based composite titanium aluminum carbide carbon coating interfacial reaction properties
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Controllable synthesis and tunable photocatalytic activity of TiO2 nanowires via alcohol-thermal method 被引量:5
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作者 Zheng-Xia Xu An-Qi Wang yong-fa zhu 《Rare Metals》 SCIE EI CAS CSCD 2019年第5期390-396,共7页
Titania nanowires(TiO2-NW)with tunable aspect ratios and morphologies were directly synthesized using a simple alcohol-thermal technique.Specifically,ethanol and acetic acid were used as solvents and lithium ion was u... Titania nanowires(TiO2-NW)with tunable aspect ratios and morphologies were directly synthesized using a simple alcohol-thermal technique.Specifically,ethanol and acetic acid were used as solvents and lithium ion was used as the capping agent to promote the conversion of titanium butoxide into TiO2-NW.The morphologies and crystal phases of TiO2-NW were determined by the molar ratio of solvents and the content(mol%)of lithium ion.The band gap of TiO2-NW with pure anatase phase is slightly bigger than that of TiO2-NW with a mixture of anatase and rutile phases.All TiO2-NW could achieve effective decolorization of methyl blue(the decolorization rate is over 95%)after 35-min ultraviolet(UV)irradiation. 展开更多
关键词 NANOWIRES TIO2 PHOTOCATALYSIS Degradation PHOTOCURRENT
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Editorial for rare metals, special issue on photocatalysis 被引量:3
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作者 Tie-Rui Zhang Gang Liu yong-fa zhu 《Rare Metals》 SCIE EI CAS CSCD 2019年第5期359-360,共2页
Burning of fuels is an irreversible entropy increasing process,requiring additional energies derived from the environment to let the process cycle.In theory,photon energy delivered from the sun could fix the huge ener... Burning of fuels is an irreversible entropy increasing process,requiring additional energies derived from the environment to let the process cycle.In theory,photon energy delivered from the sun could fix the huge energy demand in a clean and sustainable way.Photocatalysis is such an ideal approach to reconvert inert molecules directly into fuels and other chemical feedstocks using photon energy without any other energy inputs. 展开更多
关键词 IRREVERSIBLE ENTROPY EDITORIAL PHOTOCATALYSIS
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