[1]齐齐,王育乔,宋坤忠,等.OH-在Si(100)面上的吸附与脱附作用机理[J].东南大学学报(自然科学版),2007,37(1):141-143.[doi:10.3969/j.issn.1001-0505.2007.01.030]
 Qi Qi,Wang Yuqiao,Song Kunzhong,et al.OH-adsorption and desorption mechanism on Si(100)surface[J].Journal of Southeast University (Natural Science Edition),2007,37(1):141-143.[doi:10.3969/j.issn.1001-0505.2007.01.030]
点击复制

OH-在Si(100)面上的吸附与脱附作用机理()
分享到:

《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
37
期数:
2007年第1期
页码:
141-143
栏目:
化学化工
出版日期:
2007-01-20

文章信息/Info

Title:
OH-adsorption and desorption mechanism on Si(100)surface
作者:
齐齐 王育乔 宋坤忠 王涓 孙岳明
东南大学化学化工学院, 南京 211189
Author(s):
Qi Qi Wang Yuqiao Song Kunzhong Wang Juan Sun Yueming
School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China
关键词:
腐蚀 吸附 势能曲线 Hartree-Fock
Keywords:
silicon etching adsorption energy curve Hartree-Fock
分类号:
O641
DOI:
10.3969/j.issn.1001-0505.2007.01.030
摘要:
利用高斯98中的Hartree-Fock(HF)方法研究了OH-与Si(100)面的吸附和脱附作用机理,计算了OH-在Si(100)面三种(顶位,桥位,穴位)典型吸附位的吸附反应势能曲线,在每个吸附位上根据空间位阻最小和最佳成键方向考虑了OH-垂直进攻和倾斜进攻.结果表明: OH-在进攻三种吸附位时的活化能为零,顶位倾斜吸附最稳定,穴位吸附最不稳定.在顶位倾斜吸附位上Si原子被OH-拉出的反应活化能为1.01 eV,整个吸附脱附过程的活化能为3.29 eV.
Abstract:
Adsorption process and desorption process of OH-on Si(100)surface were analyzed using Hartree-Fock module in Gaussian 98 package. In the calculation OH-attacks in direct and tilted way at three possible positions(top,bridge,hollow)on Si(100)surface. Meanwhile, at every specified site it is kept in the least steric hindrance and in the most favorable bonded direction. Calculations show that the most favorable position is the top silted site,the last is the hollow site. Calculations of the reaction energy curves of the attacking process of OH-towards Si(100)surface show that the activation energy is about 0, and the activation energy for the process of a single Si atom being pulled away from the top tilted site by OH-is about 1.01 eV, and the activation energy of the whole process containing adsorption and desorption is about 3.29 eV.

参考文献/References:

[1] Lang W.Silicon microstructuring technology [J]. Materias Science and Engineering:R:Reports,1996,17(1):1-55.
[2] Finne R M,Klein D L.A water-amine-complexing agent system for etching silicon [J].J Electrochem Soc,1967,114(9):965-970.
[3] Palik E D,Bermudez V M,Glembocki O J.Ellipsometric study of orientation dependent etching of silicon in aqueous KOH [J]. J Electrochem Soc,1985,132(4):871-884.
[4] Palik E D,Gray H F,Klein P B.A raman study of orientation dependent etching of silicon in aqueous KOH [J].J Electrochem Soc,1983,130(4):956-959.
[5] Palik E D,Bermudez V M,Glembocki O J.Ellipsometric study of the etch-stop mechanism in heavily doped silicon [J].J Electrochem Soc,1985,132(1):135-141.
[6] Seidel H,Csepregi L.Three-dimensional structuring of silicon for sensor application[J].Sensors and Actuators,1983,4(3):455-463.
[7] Glembocki O J,Palik E D,de Guel G R,et al.Hydration model for the molarity dependence of the etch rate of Si in aqueous alkali hdroxides[J].J Electrochem Soc,1991,138(4):1055-1063.
[8] Frisch M J,Trucks G W,Schlegel H B,et al. Gaussian 98,Revision A.7 [M].Pittsburgh PA:Gaussian Inc,1998.

相似文献/References:

[1]李富民,袁迎曙,杜健民,等.氯盐腐蚀钢绞线的受拉性能退化特征[J].东南大学学报(自然科学版),2009,39(2):340.[doi:10.3969/j.issn.1001-0505.2009.02.028]
 Li Fumin,Yuan Yingshu,Du Jianmin,et al.Deterioration of tensile behavior of steel strands corroded by chloride[J].Journal of Southeast University (Natural Science Edition),2009,39(1):340.[doi:10.3969/j.issn.1001-0505.2009.02.028]
[2]贡金鑫,王海超,李金波.腐蚀环境中荷载作用对钢筋混凝土梁腐蚀的影响[J].东南大学学报(自然科学版),2005,35(3):421.[doi:10.3969/j.issn.1001-0505.2005.03.021]
 Gong Jinxin,Wang Haichao,Li Jinbo.Effect of loading on corrosion of reinforced concrete beam exposed in corroded environment[J].Journal of Southeast University (Natural Science Edition),2005,35(1):421.[doi:10.3969/j.issn.1001-0505.2005.03.021]
[3]涂永明,吕志涛.应力状态下混凝土的碳化试验研究[J].东南大学学报(自然科学版),2003,33(5):573.[doi:10.3969/j.issn.1001-0505.2003.05.008]
 Tu Yongming,Lü Zhitao.Experiment and research of presteressed concrete structure in carbonation corrosive environments[J].Journal of Southeast University (Natural Science Edition),2003,33(1):573.[doi:10.3969/j.issn.1001-0505.2003.05.008]
[4]曹双寅.受腐蚀混凝土的力学性能[J].东南大学学报(自然科学版),1991,21(4):89.[doi:10.3969/j.issn.1001-0505.1991.04.014]
 Mechanical Properties of Corroded Concrete[J].Journal of Southeast University (Natural Science Edition),1991,21(1):89.[doi:10.3969/j.issn.1001-0505.1991.04.014]
[5]魏同立,郑茳,冯耀兰.硅低温双极型晶体管电流增益的分析[J].东南大学学报(自然科学版),1990,20(6):24.[doi:10.3969/j.issn.1001-0505.1990.06.004]
 Wei Tongli,Zheng Jiang,Feng Yaolan.Analysis of Current Gain of Siikon Bipolar Transistors for Low Temperature Operation[J].Journal of Southeast University (Natural Science Edition),1990,20(1):24.[doi:10.3969/j.issn.1001-0505.1990.06.004]
[6]赵依,吕晓迎,王志功,等.硅表面改性及其生物学研究[J].东南大学学报(自然科学版),2009,39(3):473.[doi:10.3969/j.issn.1001-0505.2009.03.011]
 Zhao Yi,Lü Xiaoying,Wang Zhigong,et al.Surface modification of silicon and related biological research[J].Journal of Southeast University (Natural Science Edition),2009,39(1):473.[doi:10.3969/j.issn.1001-0505.2009.03.011]
[7]唐志永,金保升,孙克勤,等.电站烟囱混凝土硫酸腐蚀的数值模拟[J].东南大学学报(自然科学版),2005,35(5):757.[doi:10.3969/j.issn.1001-0505.2005.05.022]
 Tang Zhiyong,Jin Baosheng,Sun Keqin,et al.Numerical simulation of sulfuric acid corrosion of concrete in power plant chimney[J].Journal of Southeast University (Natural Science Edition),2005,35(1):757.[doi:10.3969/j.issn.1001-0505.2005.05.022]
[8]仲兆平,戴锅生,章名耀,等.PFBC-CC 燃机叶片试片腐蚀/磨蚀初步研究[J].东南大学学报(自然科学版),1997,27(3):81.[doi:10.3969/j.issn.1001-0505.1997.03.016]
 Zhong Zhaoping,Dai Guosheng,Zhang Mingyao,et al.Initial Study on Corrosion/Erosion of PFBC CC Gas Turbine Blades’ Specimens[J].Journal of Southeast University (Natural Science Edition),1997,27(1):81.[doi:10.3969/j.issn.1001-0505.1997.03.016]
[9]郑其经.ZMR SOI材料中的一种小平面缺陷[J].东南大学学报(自然科学版),1992,22(6):18.[doi:10.3969/j.issn.1001-0505.1992.06.004]
 Zheng Qijing.A Faceted Defect in ZMR SOI Materials[J].Journal of Southeast University (Natural Science Edition),1992,22(1):18.[doi:10.3969/j.issn.1001-0505.1992.06.004]
[10]郊茳,陈卫东,魏同立,等.77K硅双极晶体管HFE参数的原理与设计[J].东南大学学报(自然科学版),1991,21(1):65.[doi:10.3969/j.issn.1001-0505.1991.01.010]
 Zheng Jiang,Chen Weidong,Wei Tongli,et al.Principle and Design of H_FE Parameter of Silicon Bipolar Transistors at 77K[J].Journal of Southeast University (Natural Science Edition),1991,21(1):65.[doi:10.3969/j.issn.1001-0505.1991.01.010]

备注/Memo

备注/Memo:
作者简介: 齐齐(1980—),男,博士生; 孙岳明(联系人),男,博士,教授,博士生导师,sun@seu.edu.cn.
更新日期/Last Update: 2007-01-20