Chin. Phys. Lett.  2010, Vol. 27 Issue (9): 093601    DOI: 10.1088/0256-307X/27/9/093601
ATOMIC AND MOLECULAR PHYSICS |
Photoabsorption Spectra of (SiO2)n (n≤5) Clusters on the Basis of Time-Dependent Density Functional Theory

LIU Dan-Dan, ZHANG Hong

School of Physical Science and Technology, Sichuan University, Chengdu 610065
Cite this article:   
LIU Dan-Dan, ZHANG Hong 2010 Chin. Phys. Lett. 27 093601
Download: PDF(671KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract

The photoabsorption spectra of (SiO2)n (n=2-5) clusters [including isomers (D3h,D2d) structures of (SiO2)3 and (C2v,D2h,D4h) structures of (SiO2)4] are calculated by using time-dependent density-function theory. The equilibrium geometries, the binding energy, the gap between the highest occupied and lowest unoccupied molecular orbitals and vertical ionization potential for corresponding structures are computed using several methods with different types of the basis functions. It is found that the polarizability functions are necessary for the basis functions when optimize the structures of silicon oxide clusters. For different geometries of various clusters and the related isomers, their spectra are very different. Meanwhile, the comparison between using local-density generalized-gradient approximations for exchange-correlation potentials shows that both the calculated spectra present the same spectral feature. We suggest that the calculated photoabsorption spectra could be taken as a tool to elucidate the isomers and clusters structure.

Keywords: 36.40.Mr      36.20.Kd      71.15.Mb     
Received: 29 March 2010      Published: 25 August 2010
PACS:  36.40.Mr (Spectroscopy and geometrical structure of clusters)  
  36.20.Kd (Electronic structure and spectra)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/27/9/093601       OR      https://cpl.iphy.ac.cn/Y2010/V27/I9/093601
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
LIU Dan-Dan
ZHANG Hong
[1] Helms C R and Deal B E 1998 The Physics and Chemistry of SiO2 and Si-SiO2Interface (New York: Plenum)
[2] Lu W C et al 2003 J. Phys. Chem. A 107 6936-6943
[3] Harkless J A W et al 1996 J. Phys. Chem. 100 1098
[4] Nayak S k et al 1998 J. Chem. Phys. 109 1245
[5] Chu T S et al 2001 J. Phys. Chem. B 105 1705
[6] Zhang R Q et al 2001 J. Chem. Phys. 114 5531
[7] Zhao M R et al 2004 Phys. Rev. B 69 153403
[8] Bromley S T et al 2003 Phys. Rev. Lett. 90 035502
[9] Zhang D J et al 2004 J. Phys. Chem. B 108 18451
[10] Xi Z X et al 2008 J. Phys. Chem. C 112 17071
[11] Chelikowsky J R 1998 Phys. Rev. B 57 3333
[12] Schäfer R and Becker J A 1996 Phys. Rev. B 54 10296
[13] Rinnen K D et al 1992 Phys. Rev. Lett. 69 1823
[14] Wang C R C et al 1992 J. Chem. Phys. 96 7931
[15] Presilla-Márquez J D et al 1996 J. Chem. Phys. 104 2818
[16] Sieck A et al 1997 Phys. Rev. A 56 4890
[17] Martínez J I et al 2006 J. Comput. Theor. Nanosci. 3 761
[18] Cheshnovsky O et al 1987 Chem. Phys. Lett. 138 119
[19] Joswig J O et al 2008 J. Chem. Phys. 128 014707
[20] Martinez J I et al 2009 Eur. Phys. J. D 52 199
[21] Martinez J I et al 2006 J. Chem. Phys. 125 074311
[22] Koponen L et al 2007 J. Chem. Phys 126 214306
[23] An FF et al 2009 Commun. Theor. Phys. 51 751
[24] Rubio A et al 1996 Phys. Rev. Lett. 77 247
[25] Vasiliev I et al 2002 Phys. Rev. B 65 115416
[26] Runge E and Gross E K U 1984 Phys. Rev. Lett. 52 997
[27] Marques M A L et al 2004 Annu. Rev. Phys. Chem. 55 427
[28] Frisch M J, Trucks G W, Schlegel H B et al 2003 Gaussian 03 Revision B.02, (Gaussian, Inc., Pittsburgh, PA)
[29] Marques M A L, Castro A, Bertsch G F and Rubio A 2003 Comput. Phys. Commun. 151 60
[30] Castro A et al 2006 Phys. Status Solidi B 243 2465
[31] Castro A et al 2004 J. Chem. Phys. 121 3425
[32] Kohn K and Sham L J 1965 Phys. Rev. 140 A1133
[33] Perdew J P et al 1996 Phys. Rev. Lett. 77 3865
[34] Marques M A L et al 2001 J. Chem. Phys. 115 3006
Related articles from Frontiers Journals
[1] LUO Xiao-Guang, HE Ju-Long. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds[J]. Chin. Phys. Lett., 2012, 29(3): 093601
[2] CAO Can, CHEN Ling-Na, JIA Shu-Ting, ZHANG Dan, XU Hui. First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal[J]. Chin. Phys. Lett., 2012, 29(3): 093601
[3] XIA Cai-Juan**, LIU De-Sheng, ZHANG Ying-Tang . Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch: an ab initio Study[J]. Chin. Phys. Lett., 2011, 28(9): 093601
[4] LI Deng-Feng **, GUO Zhi-Cheng, LI Bo-Lin, DONG Hui-Ning, XIAO Hai-Yan . Structural and Electronic Properties of Sulfur-Passivated InAs(001) ( 2×6 ) Surface[J]. Chin. Phys. Lett., 2011, 28(8): 093601
[5] ZHANG Xiao-Dong, JIANG Zhen-Yi**, ZHOU Bo, HOU Zhu-Feng, HOU Yu-Qing . High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations[J]. Chin. Phys. Lett., 2011, 28(7): 093601
[6] ZHAO Na, WANG Yue-Hua**, ZHAO Xin-Yin, ZHANG Min, GONG Sai . Electronic Structure and Optical Properties of SrBi2A2O9(A=Nb,Ta)[J]. Chin. Phys. Lett., 2011, 28(7): 093601
[7] ZHAO Xin-Yin, WANG Yue-Hua**, ZHANG Min, ZHAO Na, GONG Sai, CHEN Qiong . First-Principles Calculations of the Structural, Electronic and Optical Properties of BaZrxTi1−xO3 (x=0, 0.25, 0.5, 0.75)[J]. Chin. Phys. Lett., 2011, 28(6): 093601
[8] SHAO Xi** . Prediction of a Low-Dense BC2N Phase[J]. Chin. Phys. Lett., 2011, 28(5): 093601
[9] WANG Bao-Tian, ZHANG Ping** . Ideal Strengths and Bonding Properties of PuO2 under Tension[J]. Chin. Phys. Lett., 2011, 28(4): 093601
[10] JIANG Jiu-Xing, **, JIN Shan, WANG Zhen-Hua, TAN Chang-Long . Electronic Structure and Optical Properties of Layered Ternary Carbide Ti3AlC2[J]. Chin. Phys. Lett., 2011, 28(3): 093601
[11] WANG Li-Na, FANG Xiao-Yong**, HOU Zhi-Ling, LI Ya-Lin, WANG Kun, YUAN Jie, CAO Mao-Sheng** . Polarization Mechanism of Oxygen Vacancy and Its Influence on Dielectric Properties in ZnO[J]. Chin. Phys. Lett., 2011, 28(2): 093601
[12] WANG Zhi . First-Principles Study of the Local Magnetic Moment on a N-Doped Cu2O (111) Surface[J]. Chin. Phys. Lett., 2011, 28(12): 093601
[13] BAI Li-Na, LIAN Jian-She**, JIANG Qing . Optical and Electronic Properties of Wurtzite Structure Zn1−xMgxO Alloys[J]. Chin. Phys. Lett., 2011, 28(11): 093601
[14] WEI Hong-Yuan, XIONG Xiao-Ling, SONG Hong-Tao, LUO Shun-Zhong. A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface[J]. Chin. Phys. Lett., 2010, 27(9): 093601
[15] GAO Hui, SUN Xun, LIU Bao-An, XU Ming-Xia, HU Guo-Hang, XU Xin-Guang, ZHAO Xian. Effect of S Substitution for P Point Defects in KDP Crystals: First-Principles Study[J]. Chin. Phys. Lett., 2010, 27(7): 093601
Viewed
Full text


Abstract