Chin. Phys. Lett.  2004, Vol. 21 Issue (2): 283-286    DOI:
Original Articles |
Application of Time-Dependent Density-Functional Theory to C6
ZHOU Xiao-Lin1,4;BAI Yu-Lin1,2;CHEN Xiang-Rong1,3;YANG Xiang-Dong1,2
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 2Department of Electronic Information Science and Technology, Yibin University, Yibin 644000 3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 4Department of Physics, Sichuan Normal University, Chengdu 610066
Cite this article:   
ZHOU Xiao-Lin, BAI Yu-Lin, CHEN Xiang-Rong et al  2004 Chin. Phys. Lett. 21 283-286
Download: PDF(326KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract We employ a real-space pseudopotential method to determine the ground state structure of the carbon cluster C6 via simulated annealing and the corresponding optical absorption spectra from the adiabatic time-dependent density-functional theory (TDDFT) and the local density approximation (TDLDA). It is found that the ground state structure of the carbon cluster C6 belongs to a monocyclic D3h structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.



Keywords: 31.15.Ew      31.15.Qg      36.40.-c     
Published: 01 February 2004
PACS:  31.15.Ew  
  31.15.Qg  
  36.40.-c (Atomic and molecular clusters)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2004/V21/I2/0283
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
ZHOU Xiao-Lin
BAI Yu-Lin
CHEN Xiang-Rong
YANG Xiang-Dong
Related articles from Frontiers Journals
[1] LEI Li-Ping, HAO Yu-Ying, **, FAN Wen-Hao, XU Bing-She . Electronic Structures and Spectroscopic Properties of a Novel Iridium (III) Complex with an Ancillary Ligand 2-(4-Trifluoromethyl -2-Hydroxylphenyl)Benzothiazole[J]. Chin. Phys. Lett., 2011, 28(6): 283-286
[2] ZHONG Ke-Hua**, WENG Zhen-Zhen, FENG Qian, YANG Yan-Min, HUANG Zhi-Gao** . Magnetism and Substrate Effects of Mn3 Clusters on Cu(111), Pd(111) and Ne(111)[J]. Chin. Phys. Lett., 2011, 28(5): 283-286
[3] GAO Xing-Xin, JIA Yan-Hui, LI Gong-Ping**, CHO Seong-Jin, KIM Hee . Diffusion and Interface Reaction of Cu/Si (100) Films Prepared by Cluster Beam Deposition[J]. Chin. Phys. Lett., 2011, 28(3): 283-286
[4] LIU Yu-Zhi, AN Hai-Long, ZHANG Su-Hua, YU Hui, ZHAN Yong, ZHANG Hai-Lin. Electrostatic Interactions Determining the Selectivity of KcsA Channel and Its Mutants[J]. Chin. Phys. Lett., 2010, 27(8): 283-286
[5] HAN Ji-Feng, YANG Chao-Wen, MIAO Jing-Wei, LU Jian-Feng, LIU Meng, LUO Xiao-Bing, SHI Mian-Gong. An Experimental Observation of Axial Variation of Average Size of Methane Clusters in a Gas Jet[J]. Chin. Phys. Lett., 2010, 27(4): 283-286
[6] SEETAWAN Tosawat, WONG-UD-DEE Gjindara, THANACHAYANONT Chanchana, AMORNKITBUMRUNG Vittaya. Molecular Dynamics Simulation of Strontium Titanate[J]. Chin. Phys. Lett., 2010, 27(2): 283-286
[7] WANG Zhi-Ping, BIAN Bao-An, WANG Li-Guang . Density-Functional-Theory Studies of C20 in Femtosecond Laser Pulses[J]. Chin. Phys. Lett., 2010, 27(12): 283-286
[8] WANG Zhi-Ping, WANG Jing, ZHANG Feng-Shou,. Excitation and Ionization of Ethylene by Charged Projectiles[J]. Chin. Phys. Lett., 2010, 27(1): 283-286
[9] ILIC D. I., SATARIC M. V., RALEVIC N.. Microtubule as a Transmission Line for Ionic Currents[J]. Chin. Phys. Lett., 2009, 26(7): 283-286
[10] ZOU Yu, HUAI Xiu-Lan, LIANG Shi-Qiang. Molecular Dynamics Simulation of Bubble Nucleation in Explosive Boiling[J]. Chin. Phys. Lett., 2009, 26(1): 283-286
[11] AN Hai-Long, LIU Yu-Zhi, ZHANG Su-Hua, ZHAN Yong, ZHANG Hai-Lin. Properties of Hydrated Alkali Metals Aimed at the Ion Channel Selectivity[J]. Chin. Phys. Lett., 2008, 25(9): 283-286
[12] XIE Zun, MA Qing-Min, LIU Ying, LI You-Cheng. Stability and Growth Modes of Ni--C Clusters: A Study based on All-Electron Density Function Theory[J]. Chin. Phys. Lett., 2008, 25(4): 283-286
[13] LIAN Dan, LU Lai-Yu, WEI Dong-Qing, ZHANG Qing-Ming, GONGZi-Zheng, GUO Yong-Xin. High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA[J]. Chin. Phys. Lett., 2008, 25(3): 283-286
[14] GONG Xiu-Fang, WANG Yin, NING Xi-Jing. Growth of C30 and C31 Clusters: Structures, Energetics and Dynamics[J]. Chin. Phys. Lett., 2008, 25(2): 283-286
[15] LI Feng, WANG Ting-Ying, ZHANG Gui-Zhong, XIANG Wang-Hua, W. T. Hill III. Double-Exponentially Decayed Photoionization in CREI Effect: Numerical Experiment on 3D H2+[J]. Chin. Phys. Lett., 2008, 25(2): 283-286
Viewed
Full text


Abstract