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Theoretical studies on the band structures of superconducting solid compounds: Nb3X (X=Si, Ge, Sn, Pb)

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Chinese Journal of chemistry 1994年第5期12卷 385-391页

作者： CAI, Shu-Hui LI, Jun LIU, Chun-Wanfujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, state key laboratory of structural chemistry, fuzhou, fujian 350002, China fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences State Key Laboratory of Structural Chemistry Fushou Fujian 350002 China

The band structures of several analogous superconducting A-15 type solid compounds, Nb3X (X=Si, Ge, Sn, Pb), have been calculated by use of the tight-binding method within the Extended Huckel approximation (EHT). By analysis of their energy bands, densities of states and crystal orbital overlap populations, the dependence of the superconducting transition temperatures (Tc) on the electronic structures and bondings is qualitatively elucidated.

关键词： Nb3X EHT band structures,Tc.

Syntheses，Crystal　Structures　and　Band　Structures　of　Six　One－dimensional　Transition　Metal　Tellurides

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Chinese Journal of structural chemistry 1995年第Z1期 342-347页

作者： Huang Jin-Ling Liu Shi-Xiong Huang Da-Ping Huang Chang-Cang(Department of chemistry,fuzhou University,fuzhou, fujian,350002 China)(state key laboratory of structural chemistry,fuzhou, fujian,350002 China)

Ｓｙｎｔｈｅｓｅｓ，ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅｓａｎｄＢａｎｄＳｔｒｕｃｔｕｒｅｓｏｆＳｉｘＯｎｅ－ｄｉｍｅｎｓｉｏｎａｌＴｒａｎｓｉｔｉｏｎＭｅｔａｌＴｅｌｌｕｒｉｄｅｓ￥ＨｕａｎｇＪｉｎ－Ｌｉｎｇ；ＬｉｕＳ... 详细信息

Ｓｙｎｔｈｅｓｅｓ，ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅｓａｎｄＢａｎｄＳｔｒｕｃｔｕｒｅｓｏｆＳｉｘＯｎｅ－ｄｉｍｅｎｓｉｏｎａｌＴｒａｎｓｉｔｉｏｎＭｅｔａｌＴｅｌｌｕｒｉｄｅｓ￥ＨｕａｎｇＪｉｎ－Ｌｉｎｇ；ＬｉｕＳｈｉ－Ｘｉｏｎｇ；ＨｕａｎｇＤａ－...

关键词： one-dimensional structure transition metal telluride synthesis band structure

Synthesis and characterization of a new Mo-Fe-S cluster compound containing MoO_3S_3 unit and mixed-valent Mo atoms [Et_4N]_2[Mo_2Fe(CO)_4(S,O-C_6H_4-1,2)_3Cl_2]

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Chinese Journal of chemistry 1994年第6期12卷 495-502页

作者： ZHUANG, Bo-Tao LAN, An-Jian HE, Ling-Jie HUANG, Liang-Renfujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, state key laboratory of structural chemistry, fuzhou, fujian 350002, China fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences State Key Laboratory of Structural Chemistry Fuzhou Fujian 350002 China

Reaction of [Mo3(CO)7(S,O-C6H4-1,2)3]2- with FeCl2 in MeCN at 60℃ affords a new Mo-Fe-S cluster complex containing MoO3S3 unit and mixed-valeut Mo atoms, [Et4N]2[Mo2Fe-(CO)4(O,S-C6H4-1,2)aCl2] (1). 1 is characterized by elemental analysis, IR, Mossbauer spectra, X-ray photoelectron spectra and mass spectra. And the structure of 1 is suggested as the structure which contains a [Mo(S,O-C6H4-1,2)3] unit of which the two of three sulfur atoms link to a Mo(CO)4-moiety and the three oxygen atoms are coordinated to a FeCl2 ligand.

关键词： Synthesis characterization Mo-Fe-S cluster MoO3S3 unit mixed-valence.

Electronic Structure ofTiAl-2M(M=V,Nb,Ta,Cr,Mo,W,Mn) Alloy

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Chinese Journal of structural chemistry 1998年第1期17卷 74-79页

作者： HUANG Zun-Xing LI Jun-Qian WU Li-Ming ZHANG Yong-Fan ZHOU Li-Xin(Department of chemistry, fuzhou University, fuzhou, 350002)(state key laboratory of structural chemistry, fuzhou, fujian, 350002)TIAN An-Min(Department Of chemistry, Sichuan University, C 福州大学化学系结构化学国家重点实验室福建福州四川大学化学系四川成都

The electronic structures of TiAl-2M(M=V, Nb, Ta, Cr, Mo, W,Mn) alloy have been investigated using EHT band calculation method. Their bandstructures and average prperties have been obtained. The results show that doping thetransition metal elements can effectively change the band structure and enable the alloysystem to show the stronger metallic feature. The dopants of V, Cr and Mn increase s-orbital component of Ti and Al in bonding orbital, therefore, there is more sphericalelectronic clound and weakly directional bonds in the crystal, which improve the duictil-ity of the alloy, Nb or Ta makes stronger bonding with Ti and Al, which improvestrength and oxidation resistance of the alloy.

关键词： electronic structure TiAl alloy band structure EHT method

structural Studies of [V_2S_6O_2(CuPPh_3)_4(CuMeCN)_2]·2CH_2Cl_2·2PrOH

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Chinese Journal of structural chemistry 1996年第5期15卷 353-357页

作者： ZHANG Han-Hui YU Xiu-Fen YANG Rong-Sheng ZHENG Fa-Kun HUANG Liao-Yuan ZHUO Ru-Peng(Department of chemistry, fuzhou University, fuzhou, fujian,350002)(state key laboratory of structural chemistry, fuzhou, fujian, 350002) 福州大学化学系结构化学国家重点实验室福建福州

The title V-Cu-S heterometallic cluster compound C84 H86Cl4Cu6N2O4P4S6V2, crystallizes in the monoclinic space group P21/n with a=16.381(5), b=17.114(3),c=16.749(6) A,β=107. 04(3)°,V=4490(2)A3, Mr=2128.84,Z=2,Dc=1. 57 g/cm3,μ= 19. 6 cm-1,F(000)=2160. Final R=0.074(Rw=0.082) for 2662 unique reflections with I≥3σ(I). The V atom in the compound retains the tetrahedral geometry of the VS3O with S-V-S or S-V-O angles of 108.6(6)～110.3 (6)°.The cluster core [V2Cu6S6O2] of the compound can be regarded as two cluster cores [VCu3S3O] bonded by bondings of the Cu-Cu'(distances of 2.774(3)～2.707(5) A) and Cu-S (distances of 2.463(7)～2.396(9) A) with centrosymmetric. Atoms of the cluster core V2Cu6 form a distorted cube with the Cu Cu'or the V-Cu distances of 2. 774(3)～2. 707(5) A.

关键词： crystal structure vanadium cluster copper cluster

LOCALIZED MOLECULAR ORBITAL STUDY ON ELECTRONIC STRUCTURES OF BOWL-SHAPED AROMATIC HYDROCARBONS

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Chinese Chemical Letters 1993年第11期4卷 963-964页

作者： Zhi Da CHEN Chun Wan LIU Jia Xi LU fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences state key laboratory of structural chemistry, fuzhou, fujian 350002

The localized molecular orbitals for typical bowl-shaped circulenes are obtained by the use of INDO-LMO method. It is found that these bowl-shaped circulenes with strained π-electron systems are still aromatic and th... 详细信息

关键词： In LOCALIZED MOLECULAR ORBITAL STUDY ON ELECTRONIC STRUCTURES OF BOWL-SHAPED AROMATIC HYDROCARBONS 工工

Synthesis，Structure，IR　and　Raman　Spectra　of　a　Dinuclear　Molybdenum（Ⅰ）　Thiolato－Carbonyl　Compound，〔Mo2（SPH）2（CO）8〕

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Chinese Journal of structural chemistry 1995年第Z1期 359-363页

作者： Zhuang Bo-Tao Huang Liang-Ren He Ling-Jie(fujian Institute of Research on the Structure of Matter.Chinese Academy of Sciences,state key laboratory of structural chemistry,fuzhou,fujian 350002,China)

Ｓｙｎｔｈｅｓｉｓ，Ｓｔｒｕｃｔｕｒｅ，ＩＲａｎｄＲａｍａｎＳｐｅｃｔｒａｏｆａＤｉｎｕｃｌｅａｒＭｏｌｙｂｄｅｎｕｍ（Ⅰ）Ｔｈｉｏｌａｔｏ－ＣａｒｂｏｎｙｌＣｏｍｐｏｕｎｄ，〔Ｍｏ２（ＳＰＨ）２（ＣＯ）８〕￥Ｚｈｕ... 详细信息

Ｓｙｎｔｈｅｓｉｓ，Ｓｔｒｕｃｔｕｒｅ，ＩＲａｎｄＲａｍａｎＳｐｅｃｔｒａｏｆａＤｉｎｕｃｌｅａｒＭｏｌｙｂｄｅｎｕｍ（Ⅰ）Ｔｈｉｏｌａｔｏ－ＣａｒｂｏｎｙｌＣｏｍｐｏｕｎｄ，〔Ｍｏ２（ＳＰＨ）２（ＣＯ）８〕￥ＺｈｕａｎｇＢｏ－Ｔａｏ；Ｈｕａｎｇ?..

关键词： molybdenum (Ⅰ)-compound structure IR and Raman spectra

The Molybdenum（0） Complex 〔Et4N〕2〔Mo2（CO）6（pys）2〕（pys=Pyridine-2-thiolato）

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Chinese Journal of structural chemistry 1999年第1期 29-33页

作者： YU Pei Hua ZHUANG Bo Tao ② HUANG Liang Ren (fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, state key laboratory of structural chemistry, fuzhou, fujian 350002, China)

１ＩＮＴＲＯＤＵＣＴＩＯＮＲｅｃｅｎｔｒｅｓｅａｒｃｈｏｎａｓｅｒｉｅｓｏｆｄｉｎｕｃｌｅａｒｍｏｌｙｂｄｅｎｕｍ（０）ｃａｒｂｏｎｙｌｃｏｍｐｌｅｘｅｓｃｏｎｔａｉｎｉｎｇｔｈｉｏｌａｔｏｂｒｉｄｇｅｓｈａｓｌ... 详细信息

１ＩＮＴＲＯＤＵＣＴＩＯＮＲｅｃｅｎｔｒｅｓｅａｒｃｈｏｎａｓｅｒｉｅｓｏｆｄｉｎｕｃｌｅａｒｍｏｌｙｂｄｅｎｕｍ（０）ｃａｒｂｏｎｙｌｃｏｍｐｌｅｘｅｓｃｏｎｔａｉｎｉｎｇｔｈｉｏｌａｔｏｂｒｉｄｇｅｓｈａｓｌｅｄｔｏｔｈｅｃｏｎｃｌｕｓｉｏｎ...

关键词： pyridine 2 thiolato molybdenum compound crystal structure dimetallic complex

Electrochemical　Study　of　Trinuclear　Metal　Complexes　［M_3O_2（O_2CCH_3）_6（H_2O）_3］^（2＋）（M_3＝Mo_3，MoW_2，W_3）

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Chinese Journal of structural chemistry 1994年第2期13卷 87-90页

作者： Liu Huang Xu Li Huang Jin-Shun Yan Duan-Chao Zhang Qian-Er(fujian Institute of Research on the Structure of Matter,Academia Sinica state key laboratory of structural chemistry,fuzhou,fujian,350002) 中科院福建物质结构所结构化学国家重点实验室福建福州

In this paper detailed studies of the cyclic voltammetry(CV) of trinuclear metal cluster compounds [M_3O_2(O_2CCH_3,)6(H,O),j z+ (M,=Mo3,MoW2,W3) are *** result of CV shows that they are similar to each *** are a reversible redox peak near-0. 48 V and an irreversible reduced peak near-1.10 V in the scan range of + l.0 V to l. 5 *** implies that the M_3O_2,clusters might gain one electron to be further *** the two-electron-reduced product of M_3O_2 clusters are *** theoretical calculations(EHMO) agree well with the result of the CV experiment.

关键词： cyclic voltammetry electrochemistry trinuclear metal cluster preparation