Theoretical studies on the TinC2n(n=1-6) molecular clusters

Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (9): 880-883. Previous Articles Next Articles

Original Articles

TinC2n(n=1-6)分子簇的量子化学从头算研究

封继康;葛茂发;杨成;李志儒;孙家钟

吉林大学化学系;吉林大学理论化学研究所

发布日期:1997-09-15

Theoretical studies on the TinC2n(n=1-6) molecular clusters

FENG JIKANG;GE MAOFA;YANG CHENG;LI ZHIRU;SUN JIAZHONG

Published:1997-09-15

Abstract

The geometric configuations and electronic structures of the TinC2n(n=1-6) clusters were studied by using quantum chemical ab initio method. Our studies showed that these TinC2n clusters grew gradually through the subunits TiC2 bounding to each other by C-C or Ti-C bond. This result could explain the experimental fact and the formation mechanism of the Metcars.

Key words: ELECTRONIC STRUCTURE, AB INITIO CALCULATION, GEOMETRICAL ISOMERISM, TITANIUM CARBIDE, MOLECULAR CLUSTER

CLC Number:

O641

Cite this article

FENG JIKANG;GE MAOFA;YANG CHENG;LI ZHIRU;SUN JIAZHONG. Theoretical studies on the TinC2n(n=1-6) molecular clusters[J]. Acta Chimica Sinica, 1997, 55(9): 880-883.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Kai Zhang, Xiaojun Wu. Room-Temperature Ferromagnetism in Two-Dimensional Janus Titanium Chalcogenides^★ [J]. Acta Chimica Sinica, 2023, 81(9): 1142-1147.
[2]	Xuefeng Liang, Jian Jing, Xin Feng, Yongze Zhao, Xinyuan Tang, Yan He, Lisheng Zhang, Huifang Li. Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework [J]. Acta Chimica Sinica, 2023, 81(7): 717-724.
[3]	Zhengjia Zhao, Kang Liu, Yan Guo, Jipan Yu, Weiqun Shi. Research Progress of Transuranic Organometallic Chemistry [J]. Acta Chimica Sinica, 2023, 81(11): 1633-1641.
[4]	Bing Zheng, Zhe Wang, Jing He, Jiao Zhang, Wenbo Qi, Mengyuan Zhang, Haitao Yu. Structure and Work Function of Alkaline (Earth) Metal-Bilayer α-Borophene Nanocomposite: A Theoretical Study [J]. Acta Chimica Sinica, 2023, 81(10): 1357-1370.
[5]	Xue Gong, Xinguo Ma, Fengda Wan, Wangyang Duan, Xiaoling Yang, Jinrong Zhu. Study on the Electronic Structure and Optical Properties of Two-dimensional Monolayer MoSi₂X₄ (X=N, P, As) [J]. Acta Chimica Sinica, 2022, 80(4): 510-516.
[6]	Kang Liu, Bin Li, Jipan Yu, Weiqun Shi. Carbone Derivatives of Group 14: A Class of Important Reactive Intermediates [J]. Acta Chimica Sinica, 2022, 80(3): 373-385.
[7]	Deng Yingyi, Qian Yinyin, Xie Ying, Zhang Lei, Zheng Bing, Lou Yuanqing, Yu Haitao. Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study [J]. Acta Chimica Sinica, 2020, 78(4): 344-354.
[8]	Yang Zhice, Tian Jianan, Cai Hongxue, Li Li, Pan Qingjiang. Theoretical Probe for Tris(aryloxide)arene Complexed Low-valent Actinide Ions and Their Structural/Redox Properties [J]. Acta Chimica Sinica, 2020, 78(10): 1096-1101.
[9]	Chen Fangyuan, Qu Ning, Wu Qunyan, Zhang Hongxing, Shi Weiqun, Pan Qingjiang. Structures and Uranium-Uranium Multiple Bond of Binuclear Divalent Uranium Complex of Pyrrolic Schiff-base Macrocycle: a Relativistic DFT Probe [J]. Acta Chim. Sinica, 2017, 75(5): 457-463.
[10]	Li Lei, Jia Guixiao, Wang Xiaoxia, Wu Tongwei, Song Xiwen, An Shengli. [1+1] and [2+1] Additions on a (5,5) Single-Walled Carbon Nanotube with V₁~V₄ Vacancies Based on Defect Curvature: A First Principles Study [J]. Acta Chim. Sinica, 2017, 75(3): 284-292.
[11]	Zhao Siwei, Zhong Yuxi, Guo Yuanru, Zhang Hongxing, Pan Qingjiang. A Relativistic DFT Study of Mixed Oxo-Imido Uranium Complexes of Polypyrrolic Macrocycle: Structure, Vibrational Spectrum and Oxo/Imido Exchange Reaction [J]. Acta Chim. Sinica, 2016, 74(8): 683-688.
[12]	Wu Qisheng, Wang Zilu, Wang Jinlan. Strain Engineered Modulation on Graphene Doped with Boron, Nitrogen, Aluminum, Silicon and Phosphorus [J]. Acta Chim. Sinica, 2014, 72(12): 1233-1237.
[13]	Sun Xiaoli, Li Jilai, Huang Xuri, Sun Chiachung. A Theoretical Study of the Reaction of Fe⁺ with CH₃X (X=Cl, Br, I) [J]. Acta Chimica Sinica, 2013, 71(05): 749-754.
[14]	Huang Xiao, Tan Ying, Xu Xuan, Xu Zhiguang. Theoretical Studies on Structures of Heterometal String Complexes [CuCuM(npa)₄Cl]⁺ (M=Pt, Pd, Ni) under the Electric Field [J]. Acta Chimica Sinica, 2012, 70(18): 1979-1986.
[15]	Qiu Yixiang, Wang Shuguang. Theoretical Investigations on Tris(pentamethylcyclopentadienyl) Rare Earth Metal Complexes (C₅Me₅)₃Ln (Ln=Sc, Y, La) [J]. Acta Chimica Sinica, 2012, 70(18): 1930-1938.

TinC2n(n=1-6)分子簇的量子化学从头算研究

Theoretical studies on the TinC2n(n=1-6) molecular clusters

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments