Reactivity of tourmaline by quantum chemical calculations

Journal Wuhan University of Technology, Materials Science Edition

Volumn 22, Issue 4, 2007, Pages 673-676

  Zhou, Yong ^a   Hong, Hanlie ^a   Bian, Qiujuan ^a   Fan, Luwei ^a  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

Author keywords

DFT DVM; Quantum chemistry; Surface reactivity; Tourmaline

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONS; MOLECULAR ORBITALS; ZINC COMPOUNDS;

DISCRETE VARIATION METHOD; TOURMALINE;

SURFACE REACTIONS;

EID: 38049107750     PISSN: 10002413     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11595-006-4673-y     Document Type: Article

References (17)

1. Bershov MJ, Martirosyan VO, Marfunin AS. Color Centers in Lithium Tourmaline(elbaite)[J]. Sov. Phys.Crystallog,1969,13:629
2. K krambrock, MVB Pinheiro, KJ Guedes, S M Medeiros, S Schweizer, J M Spaeth. Correlation of Irradiation-induced Yellow Color with the O-hole Center in Tourmaline[J]. Phys. Chem. Minerals,2004, 31:168-175
3. Kubo. Interface Activity of Water Given Rise by Tourmaline[J]. Solid State Physics, 1989,24:12
4. Hong Hanlie, Min Xinmin. Quantum Chemistry Mode Studying Mineral Surface Chemistry[M]. China University of Geosciences Press, WuHan(in Chinese),2004
5. Hong Hanlie, Tie Livun, Min Xinmin, Xiao Ruijuan, Zhou Yong, Bian Qiujuan. Surface Chemistry of Kaolinite by Quantum Chemistry Calculations[J]. Journal of Wuhan University of Technology, 2005,27(1):25-29
6. Labanowski JK, Andzelm JW. Density Functional Methods in Chemistry[M].New York: Springer Verlag,1991
7. Xiao Shenxiou, Wang Congyu and Chen Tian-lang. The Method of Density Function and Discrete Variation Used in Chemistry and Material Physics[M]. Beijing: Science Press,1998
8. Becke AD. A New Mixing of Hartree-Fock and Local Density-Functional Theories[J]. J. Chem.Phys.,1993,92:1372-1377
9. Lee CT, Yang WT, Parr RG. Development of the Colle-Salvetti Correlation-energy Formula into a Functional of Electrondensity[J]. Phys.Rev., 1988,B37: 785-789
10. Min Xin-min, Hong Han-lie and An Ji-ming. Structure and Chemical Bond of Thermoelectric Ce-Co-Sb Skutterudites[J]. J.Wuhan Uni. Tech.-Mat. Sci. Ed., 2001,16(1):10-13
11. Min Xinmin, Xiao Ruijuan. and Wang Hao. Electronic Structure and Chemical Bond of Titanium Diboride[J]. J.Wuhan Uni. Tech.-Mat. Sci. Ed.,2003,18(2):11-14
12. Camara F, Ottolini L and Hawthorne F C. Crystal Chemistry of Three Tourmalines by SREF, EMPA and SIMS[J]. American Mineralogist, 2000,87:1437-1442
13. 4 from Ab Initio Calculations[J].Geochimica et Cosmochimica Acta,2003, 67(7):1259-1276
14. Hehre WJ, Radom PR, and Pople JA. Ab initio Molecular Orbital Theory[M].Wiley, New York. 1986
15. 2+ Doped Waste Water[J]. Acta Petrologica et Mineralogica, 2002,21(2):192-196
16. Zhang Zhixiang, Feng Anssheng, Guo Zhenxu. In Environment and Health Study of Spontaneous Polarization in Tourmaline[J].China Non-Metallic Mining Industry Herald, 2003,31:47-49
17. Ji Zijiang, Jin Zongzhe, Liang Jinsheng, Wang Jing, Yan Xuewu. Influence of Tourmaline on pH Value of Water[J]. China Environmental Science, 2002, 22(6):515-519