Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules

Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (21): 2157-2160. Previous Articles Next Articles

Original Articles

MTl (M＝Cu, Au, Ag)分子的势能函数与稳定性的密度泛函研究

刘凤丽¹,2, 赵永芳*^,1, 李新营¹, 蒿凤有¹

(¹哈尔滨工业大学凝聚态科学与技术研究中心哈尔滨 150001)
(²黑龙江大学物理科学与技术学院哈尔滨 150080)

投稿日期:2006-04-24 修回日期:2006-05-30 发布日期:2006-11-14
通讯作者: 赵永芳

Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules

LIU Feng-Li¹,2; ZHAO Yong-Fang*^,1; LI Xin-Ying¹; HAO Feng-You¹

(¹ Department of Physics, Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin 150001)
(² College of Physical Science and Technology, Heilongjiang University, Harbin 150080)

Received:2006-04-24 Revised:2006-05-30 Published:2006-11-14
Contact: ZHAO Yong-Fang

Abstract

The electronic states of ground state and the dissociation limit of MTl (M＝Cu, Ag, Au) molecules were obtained by using atomic and molecular reaction statics. The equilibrium geometries, vibrational frequencies and dissociation energies were optimized and calculated at B3LYP/LANL2DZ theoretical level. The potential functions for title species were constructed by fitting the energy curves to the Murrell-Sorbie function, and the spectral data and force constants are derived. The results show that the AuTl is a more stable species.

Key words: MTl (M＝Cu, Ag, Au), potential energy function, stability, B3LYP method

Cite this article

LIU Feng-Li^1,2; ZHAO Yong-Fang*^,1; LI Xin-Ying; HAO Feng-You. Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules[J]. Acta Chimica Sinica, 2006, 64(21): 2157-2160.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Zhixiang Yuan, Hao Zhang, Sijia Hu, Botao Zhang, Jianjun Zhang, Guanglei Cui. Research Progress of Ion-initiated in situ Generated Solid Polymer Electrolytes for High-safety Lithium Batteries^★ [J]. Acta Chimica Sinica, 2023, 81(8): 1064-1080.
[2]	Fengqin Gao, Yang Liu, Yinli Zhang, Yucheng Jiang. Study on Construction and Performance of Immobilized Enzyme Reactors by Carboxyl-functionalized Fe₃O₄ [J]. Acta Chimica Sinica, 2023, 81(4): 338-344.
[3]	Han Zha, Jin Fang, Lingpeng Yan, Yongzhen Yang, Changqi Ma. Research Progress of Thermal Failure Mechanism and Ternary Blending to Improve Thermal Stability of Organic Solar Cells [J]. Acta Chimica Sinica, 2023, 81(2): 131-145.
[4]	Yanfu Liu, Shilin Li, Yanan Jing, Linge Xiao, Huiqiong Zhou. Research Progress in Degradation Mechanism of Organic Solar Cells [J]. Acta Chimica Sinica, 2022, 80(7): 993-1009.
[5]	Ning Xu, Qinglong Qiao, Xiaogang Liu, Zhaochao Xu. Enhancing Brightness and Photostability of Organic Small Molecular Fluorescent Dyes Through Inhibiting Twisted Intramolecular Charge Transfer (TICT)^※ [J]. Acta Chimica Sinica, 2022, 80(4): 553-562.
[6]	Min Dai, Gangtie Lei, Zhao Zhang, Zhi Li, Hujun Cao, Ping Chen. Room Temperature Hydrogen Absorption of V₂O₅ Catalyzed MgH₂/Mg^※ [J]. Acta Chimica Sinica, 2022, 80(3): 303-309.
[7]	Qing Huang, Rui Ding, Lai Chen, Yun Lu, Qi Shi, Qiyu Zhang, Qijun Nie, Yuefeng Su, Feng Wu. Dual-Decoration and Mechanism Analysis of Ni-rich LiNi_0.83Co_0.11Mn_0.06O₂ Cathodes by Na₂PO₃F [J]. Acta Chimica Sinica, 2022, 80(2): 150-158.
[8]	Zheng Gong, Yi Zhang, Hua Lu, Shuxun Cui. Single-chain Mechanics of Proline-based Polyesters [J]. Acta Chimica Sinica, 2022, 80(1): 7-10.
[9]	Zewei Lyu, Minfang Han, Zaihong Sun, Kaihua Sun. Evolution of Electrochemical Characteristics of Solid Oxide Fuel Cells During Initial-Stage Operation [J]. Acta Chimica Sinica, 2021, 79(6): 763-770.
[10]	Junhui Miao, Zicheng Ding, Jun Liu, Lixiang Wang. Research Progress in Organic Solar Cells Based on Small Molecule Donors and Polymer Acceptors [J]. Acta Chimica Sinica, 2021, 79(5): 545-556.
[11]	Chang-An Liu, Shi-Bo Hong, Bei Li. Molecular Dynamics Simulation of the Stability Behavior of Graphene in Glycerol/Urea Solvents in Liquid-Phase Exfoliation [J]. Acta Chimica Sinica, 2021, 79(4): 530-538.
[12]	Tiankun Zhao, Peng Wang, Mingyu Ji, Shanjia Li, Mingjun Yang, Xiuying Pu. Post-Synthetic Modification Research of Salan Titanium bis-Chelates via Sonogashira Reaction [J]. Acta Chimica Sinica, 2021, 79(11): 1385-1393.
[13]	Bian Yangshuang, Liu Kai, Guo Yunlong, Liu Yunqi. Research Progress in Functional Stretchable Organic Electronic Devices [J]. Acta Chimica Sinica, 2020, 78(9): 848-864.
[14]	Zhang Jinwei, Li Ping, Zhang Xinning, Ma Xiaojie, Wang Bo. Water Adsorption Properties and Applications of Stable Metal-organic Frameworks [J]. Acta Chimica Sinica, 2020, 78(7): 597-612.
[15]	Zhang Jing, Tang Gong-ao, Zeng Yu, Wang Baoxing, Liu Liwei, Wu Qiang, Yang Lijun, Wang Xizhang, Hu Zheng. Hierarchical Carbon Nanocages as the High-performance Cathode for Li-O₂ Battery Promoted by Soluble Redox Mediator [J]. Acta Chimica Sinica, 2020, 78(6): 572-576.

MTl (M＝Cu, Au, Ag)分子的势能函数与稳定性的密度泛函研究

Density Functional Study of Potential Energy Function and Stability of MTl (M＝Cu, Au, Ag) Molecules

PDF

Knowledge

Cited

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments