标题：张冬菊
基本资料
职 称 教授（博导） 
研究类别 物理化学 
工作单位 物理化学和电化学研究中心
学术简介
1995.09-1998.07　山东大学化学院理论化学研究所硕士研究生，
导师：刘成卜教授；
1998.09-2002.07　山东大学化学院理论化学研究所博士研究生，
导师：刘成卜教授；
2002.08-2004.08　香港城市大学物理与材料科学系从事博士后研究。
主讲课程
结构化学（本科化学、应化和化学双学位专业）
量子化学软件与应用（研究生）
研究领域和兴趣
1.电子转移反应动力学理论研究；
2.小分子及团簇的结构、性质及化学反应的理论研究；
3.低维材料的微观结构及生长机理的计算机模拟。
主要论著
64. Guixiu Wang,Rongxiu Zhu,Dongju Zhang*,Chengbu Liu
Theoretical study of on the dark oxidation reaction mechanism of ethers
Chin. J. Struct. Chem,2006,25,1402-1408.
63. 郭冠伦，朱荣秀，张冬菊*，刘成卜
二元硅氧环与CFn (n=1-3）自由基反应的理论研究
化学学报，2006,20,2046-2050.
62. Dongju Zhang*,Guanlun Guo,Chengbu Liu,Zhang R. Q.
Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires 
J. Phys. Chem. B. (Letter); 2006,110,23633-23636.
61. Chong Zhang,Ruifang Li,Dongju Zhang,Chengbu Liu et al
Theoretical explorations on BN-doped armchair single-walled carbon nanotubes
J. Mol. Struct. (THEOCHEM),2006,765,1-11.
60. Yuanhua Qi,Daren Guan,Yuansheng Jiang,Chengbu Liu,Dongju Zhang
Theoretical study of the electronic transport property of the hydrogen-Pt contact system
Appl. Phys. Lett. 2006,89,182119-182121.
59. Ruoxi Wang,Dongju Zhang,Bin Zheng,Zhongnan Qi,Chengbu Liu
Theoretical study of silicon–oxygen–sulfur ionic oligomers (SiOS)n+ and (SiOS)n- (n = 1–6）
J. Mol. Struct. (THEOCHEM),2006,772,13-21.
58. Guixiu Wang,Rongxiu Zhu,Dongju Zhang*,Chengbu Liu
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
Chem. Phys. Lett. 2006,427,35-40.
57. Rongxiu Zhu,Dongju Zhang,Jian Wu,Chengbu Liu
Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity
Tetrahedron-asymmetry,2006,17,1611-1616.
56. Dongju Zhang*,R. Q. Zhang
Silica Nanoarchitectures with Tailored Pores Based on the Hybrid Three- and Four-Membered Rings 
J. Phys. Chem. B 2006,110,15269-15274.
55. Dongju Zhang*,Jian Wu,R. Q. Zhang,Chengbu Liu
A Family of Stable Silica Fullerenes with Fully Coordinated Structures
J. Phys. Chem. B 2006,110,17757-17762.
54. Ruoxi Wang,Dongju Zhang,Yuemei Zhang,Chengbu Liu
Boron-Doped Carbon Nanotubes serving as a Novel Chemical Sensor for Formaldehyde
J. Phys. Chem. B,2006,110,18267-18271.
53. Dongju Zhang*,Guanlun Guo,Chengbu Liu
A new route for stabilizing silicon fullerenes 
J. Phys. Chem. B,2006,110,14619-14622.
52. Yuemei Zhang,Dongju Zhang,Chengbu Liu
Novel Chemical Sensor for Cyanides: Boron-Doped Carbon Nanotubes 
J. Phys. Chem. B,2006,110,4671-4674.
51. Xianjie Lin,Dongju Zhang,Chengbu Liu
Computational evidence for the smallest boron nanotube
Chin. Chem. Lett. 2006,17,851-852.
50. Dongju Zhang*,Rongxiu Zhu,Chengbu Liu
Density functional theory study on the geometrical and electronic structures of a new thinest boron nanotubes
J. Mater. Chem. 2006,16,2429-2433.
49. Dongju Zhang*,R. Q. Zhang,Zhe Han,Chengbu Liu
A synthetic route towards well-defined stoichiometric silica fullerene and nanotubes based on the metastable four-membered rings
J. Phys. Chem. B,2006,110,8992-8997. 
48. Xuebing Fu,Chong Zhang,Dongju Zhang*,Shiling Yuan
Theoretical evidence for the reaction of N-methyl-2-
pyrrolidinone with carbon disulfide
Chem. Phys. Lett. 2006,420,162-165.
47. Dongju Zhang,R. Q. Zhang
A Structural Model of Silica Nanowire Assembled from a 
Highly Stable (SiO2）8 unit
J. Phys. Chem. B,2006,110,1338-1343. 
46. Shiling Yuan,Xiuqing Zhang,Guiying Xu,Dongju Zhang
Mesoscopic simulation study on a weakly charged block polyelectrolyte in aqueous solution 
J. Mol. Model,2006,12,406-410. 
45. Youmin Sun,Chengbu Liu,Zhongnan Qi,Dongju Zhang
Theoretical study on magneto-structural correlation in trinuclear copper（Ⅱ） complexes with the oxamato bridge
J. Mol. Struct. (THEOCHEM),2005,718,49-53.
44. Ruoxi Wang,Dongju Zhang,Chengbu Liu
Theoretical prediction of a novel inorganic fullerene-like 
family of silicon-carbon materials
Chem. Phys. Lett. 2005,411,333-338.
43.Dongju Zhang,Xuebing Fu,RuoxiWang,Chengbu Liu
Theoretical study of the reaction of titanium ion with 
ethane-Structure,mechanism,and potential energy surface
Can. J. Chem. 2005,83,485.
42.张冬菊
碳纳米管为基础的气敏器件的计算机辅助设计
《国际学术动态》2005,4,39.
41.Dongju Zhang,R. Q. Zhang
Geometrical structures and electronic properties of AlN 
fullerenes: A comparative theoretical study of AlN fullerenes 
with BN and C fullerenes,J. Mater. Chem. 2005,15,3034.
40.Dongju Zhang,R. Q. Zhang
Signature of nanodiamond in Raman spectrum: a density 
functional theoretical Study
J. Phys. Chem. B 2005,109,9006.
39.Dongju Zhang,Ruoxi Wang,Rongxiu Zhu
A New Pathway for Activation of C-C and C-H Bonds by 
Transition Metals in the Gas Phase
Aust. J. Chem. 2005,58,82.
38.Ruoxi Wang,Dongju Zhang,Chengbu Liu
Theoretical study of silicon-oxygen-sulfur oligomers (SiOS)
（n) (n=1-6） 
Chem. Phys. Lett. 2005,404,237. 
37.Dongju Zhang,M. W. Zhao,R. Q. Zhang
Two- and three-membered-ring hybrid structures of silica 
nanoclusters 
J. Phys. Chem. B 2004,108,18451. 
36.Dongju Zhang,R. Q. Zhang,
A structural model of one-dimensional thin silica nanowires
Chem. Phys. Lett. 2004，394，437.
35.R. Q. Zhang,Dongju Zhang,Y. L. Zhao,S. T. Lee
Fluorination Induced Etching Selectivity of Boron Nitride 
Phases
J. Phys. Chem. B 2004，108，7597
34.Dongju Zhang,R. Q. Zhang,W.M. Chan,K.S. Chan
Roles of carbon and nitrogen hydride species on the wurtzite 
AlN(0001） surface
Diam. Relat. Mater. 2004,13,425-432.
33.Dongju Zhang,Chengbu Liu,Siwei Bi,Shiling Yuan
A Comprehensive Theoretical Study on the Reactions of Sc+ 
with CnH2n+2 (n=1-3）： Structure,Mechanism and Potential 
Energy Surface
Chem. Eur. J. 2003,9,484-501.
32.Chengbu Liu,Dongju Zhang,Wensheng Bian
Theoretical investigation of the reactions of Co+ with OCS
J. Phys. Chem. A 2003,107,8618-8622.
31.Dongju Zhang,Chengbu Liu,Wensheng Bian
Theoretical investigation of the reactions of Fe+ with OCS
J. Phys. Chem. A 2003,107,8955-8960.
30.Dongju Zhang,Ruiqin Zhang
Theoretical Prediction on Aluminum Nitride Nanotubes
Chem. Phys. Lett. 2003,371,426-432.
29.Dongju Zhang,Chengbu Liu,Wensheng Bian
Novel Insight into the Mechanism of the Reaction of Fe+ 
with Ethane
J. Mol. Struct. (THEOCHEM) 2003,635，239. 
28.张冬菊，冯大诚
钒离子与乙烷反应的理论研究
化学学报，2003,61,17.
27.Minwen Zhao,Yueyuan Xia,Donju Zhang,Liangmo Mei
Stability and electronic structure of AlN nanotubes
Phys. Rev. B 2003,68,235415. 
26.Dongju Zhang,Chengbu Liu,Siwei Bi.
Density Functional Studies of the Reactions of Lanthanide 
monocations with Fluoromethane: C-F Bond Activation and 
Electron-Transfer Reactivity. 
J. Phys. Chem. A 2002,106,4153.
25.Dongju Zhang,Chengbu Liu 
Reorganization Criterions and Their Effects on Inner-Sphere 
Barriers for Transition Metal Redox Pairs M(H2O)62+/3+ (M= V,
Cr,Mn,Fe and Co).
New J. Chem. 2002,26,361.
24.Jiang Nan,Dongju Zhang*
Theoretical Study of the Reaction of Fe+ with CS2 in Gas phase
Chem. Phys. Lett. 2002,366,253.
23.Yan Ren,Xiaoqiang Yu,Dongju Zhang,Dong Wang,Mingliang 
Zhang,Guibao Xu,Xian Zhao,Yupeng Tian,Zongshu Shao,
Minghua Jiang
Synthesis,structure and properties of a new two-photon 
photopolymerization initiator
J. Mater. Chem. 2002,12,3431.
22.Dongju Zhang,Yongjun Liu,Haiquan Hu,Chengbu Liu 
Inner-Sphere Reorganization for Redox Pairs M(H2O)62+/3+ (M= 
Mn,Fe and Co): Models and Calculations. 
Int. J. Quantum Chem. 2002,86,468.
21.Dongju Zhang,Chengbu Liu,Yongjun Liu,Haiquan Hu
Density Functional Study on the Reaction Mechanism for the 
Reaction of Ni+ with Ethane. 
Chinese J. Chem. 2002,20,220.
20.Dongju Zhang,Chengbu Liu. 
Density Functional Studies of the Reaction of Ytterbium 
Monocation with Fluoromethane: C-F Bond Activation and 
Electron-Trnsfer Reactivity.
Chin. Chem. Lett. 2002,4,359.
19.张冬菊，张长桥，刘成卜 
过渡金属离子与烷烃反应机理的理论研究―镍离子与丙烷反应中氢分子的还原消除
机理
高等学校化学学报，2002,23,876.
18.张冬菊、宋其圣、刘成卜
吩噻嗪与四甲基哌啶氧铵正离子的电子转移反应动力学研究
结构化学，2002,21,325.
17.Liu Yongjun,Hu haiquan,Zhang Dongju,Liu Chengbu
ZINDO-SOS Studies on Second-order Nonlinear Optical 
Properties of Thiophene S,S-Dioxide Chromophores.
Chem. Res. Chinese U. 2002,18,42.
16.Dongju Zhang,Changqiao Zhang,Chengbu Liu.
Density Functional Studies of the Reactivity in the C-F Bond 
Activation of Fluoromethane by Bare Lanthanum Monocation.
J. Organomet. Chem. 2001,640,121.
15.Qingzhu Zhang,Dongju Zhang,Shaokun Wang,Yueshu Gu 
Ab initio and kinetic calculations for the reactions of 
H with CH3）（4-n)GeHn (n=1-4） 
J. Phys. Chem. A 2001,106,122.
14.Haiquan Hu,Dongju Zhang,Yongjun Liu，Chengbu Liu 
Magnetic Coupling Mechanism in Singly Bridged Binuclear 
Systems
Chem. Phys. Lett. 2001,340,370.
13.Haiquan Hu,Yonjun Liu,Dongju Zhang,Chengbu Liu
Effect of structural and chemical parameters on magnetic 
coupling in hydroxo-bridged Cu（Ⅱ） dimmer
J. Mol. Struct. (THEOCHEM),2001,546,73.
12.Dongju Zhang,Haiquan Hu,Yongjun Liu,Chengbu Liu 
The electron transfer reaction for Co(H2O)62+/3+ system
J. Mol. Struct. (THEOCHEM) 2001,543,117. 
11.张冬菊，庄丙游，刘永军，胡海泉，刘成卜
非金属氧化－还原对MO2/MO- (M=N,S,Cl）的电子传递反应动力学
高等学校化学学报，2001,5,810. 
10.张冬菊，刘成卜. 
过渡金属离子与烷烃反应机理的理论研究―镍离子与丙烷反应中甲烷的还原消除 
机理
化学学报，2001,59,1406. 
09.Dongju Zhang,Chengbu Liu,Haiquan Hu,Yongjun Liu
Density functional studies of the C-F bond activation of CF3 
radical by bare Co+ . 
Chin. J. Chem. 2001,19,938.
08.Yongjun Liu,Dongju Zhang,Haiquan Hu,Chengbu Liu
Theoretical study on the electronic spectra and second-order 
nonlinear optical propetries of N-methy-2-（2’-thiophene)-
pyrrolo[3,4] C60
J. Mol. Struct. (THEOCHEM),2001,545,97. 
07.胡海泉，刘成卜，刘永军，张冬菊，毕思玮
草酸根桥联双核铜（Ⅱ）体系的磁耦合机理
化学学报，2001， 59， 1054.
06.Dongju Zhang,Fangzhen Liang,Dacheng Feng,Chengbu Liu 
Ab initio study of the reorganization barrier for bent 
triatomic species. 
Chem. Phys. Lett. 2000,317,430.
05.Haiquan Hu,Dongju Zhang,Zhida Chen,Chengbu Liu
Influence of structural parameters of Cu2O2 core on magnetic 
coupling in alkoxo-bridged Cu（Ⅱ） binuclear system
Chem. Phys. Letts. 2000,329,255. 
04.张冬菊，胡海泉，刘永军，步宇翔，刘成卜
Co(H2O)62+/3体系电子传递反应动力学的理论研究
物理化学学报，2000,16,857. 
03.Dongju Zhang,Bingyou Zhuang,Dacheng Feng,Chengbu Liu 
Theoretical Study of Self-Exchange Electron-Transfer 
Reactions for the M(H2O)62+/3+ (M=V,Cr,Mn,and Fe) Systems.
Int. J. Quantum Chem.,2000,78,32.
02.Dongju Zhang,Yuxiang Bu,Chengbu Liu
Theoretical Study of the Inner- Sphere Energy Barrier of the 
Transition-Metal Complex M(H2O)62+/3+ in Electron-Transfer 
Process.
Int. J. Quantum Chem.,1999,75,119. 
01.张冬菊，李林蔚，冯大诚，步宇翔，刘成卜
溶液中M(H2O)62+/3+(M=V,Cr,Mn,Fe,Co）自交换电子传递体系内层重组能和活
化能的理论研究
高等学校化学学报，1999,20,945.
科研项目
主持的科研项目1.国家自然科学基金面上项目：硼、氮掺杂碳纳米管气相传感器气敏机制的理论研究
2005.01-2007.12.
2.山东省自然科学基金一般项目：生物大分子体系电子传递动力学理论研究 
2003.01-2005.12.
3.新型减聚合物减阻机理的研究，中国石油天然气股份有限公司.
2005.07-2007.07
4.山东大学青年自然科学基金项目：生物大分子体系电子传递动力学理论研究
2002.01-2003.12.
参加的科研项目1.国家自然科学基金重点项目：核酸电荷传递超快过程的微观机理研究
2002.01- 2005.12.
2.国家自然科学基金一般项目：电子传递反应速率问题的理论研究 
1999.01-2001.12.
3.国家自然科学基金一般项目：双分子反应电子激发态势能面及非绝热动力学
2001.1-2003.12.
4.教育部博士点基金：生物体系电荷传输分子动力学模拟研究 
2004.01-2006.12.
5.山东省自然科学基金重点项目：多金属桥联铁磁性分子材料的理论设计
2000.12—2003.12.
6.山东省自然科学基金：电子转移反应的机理和动力学的理论研究 
1999.01-2001.12.
科研成果
2002年山东大学优秀博士论文奖
2003年山东省优秀博士论文奖
2007年山东省自然科学学术创新奖（一等奖）（1/3）
2007年山东高校优秀科研成果奖（三等奖）（1/2）
2007年山东高校优秀科研成果奖（三等奖）（2/3）