Can Xu's Publications List

Structural and electronic properties of hydrated MgO nanotube clusters

2011-03-22T13:15:11Z

Hydrated MgO nanotube clusters are constructed and studied by the density functional theory at the B3LYP/6-31G(d) level. A strong exothermicity chemisorption reactivity of MgO nanotube clusters with water, which releases 137.5-171.8 kJ/mol. The averaged charge of Mg ions is steady, and presents a stronger ionic bonding. Mg ions are more sensitive to the coordination number. For the reaction of wat...

L Chen, G Q Zhou, C Xu, T Zhou, Y Huo (2009) JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 900: 32 33-36

Study on the electronic properties of MgO nanotube cluster by density function theory

2011-03-22T18:40:55Z

Liang Chen, Can Xu, Xiao-Fang Zhang (2009) Acta Physica Sinica 58: 3 1603

Nonlinear optical properties of Aun-mMm (M = Ag, Cu; m=1, 2) clusters

2011-03-22T13:07:35Z

Pure Au-n (n = 10, 16) and their alloyed clusters Aun-mMm (M = Ag. Cu; m = 1, 2) are theoretically investigated for the structural characteristics, electronic properties, and nonlinear optical properties using density-functional theory (DFT) at B3LYP/LanL2DZ level. Doping exhibits little effect on structural characteristics and energy gaps but enormous augmenting of the second-order nonlinear opti...

Y Xu, C Xu, T Zhou, C Cheng (2009) JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 893: 38 88-92

Structural and electronic properties of hydrated MgO nanotube clusters

2011-03-22T13:10:10Z

Raman and infrared-active modes in MgO nanotubes

2011-03-22T13:03:26Z

Finite magnesium oxide nanotubes are investigated. Stacks of squares and hexagons of MgO clusters are constructed and studied by the density-functional theory (OFT). Optimized structures are slightly distorted stacks of polygons. Frequencies of radial breathing modes and radial twisting modes show strong size effect. Raman and infrared activity of the modes present a dependence on parity of layer....

L Chen, C Xu, X F Zhang, T Zhou (2009) PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 41: 34 852-855

Photonic bands in two-dimensional metallodielectric photonic crystals composed of metal coated cylinders

2011-03-22T09:03:33Z

Photonic bands in two-dimensional metallodielectric (MD) periodic systems composed of metal coated cylinders are investigated theoretically based on frequency dependent plane-wave expansion method. For the case of E-polarization, although the thickness of metal coating is less than half of the cylinder’s radius, most of MD photonic bands are the same as photonic bands composed of pure metal cyli...

Chuan Cheng, Can Xu (2009) Journal of Applied Physics http://link.aip.org/link/?JAP/106/033101/1 106: 3 033101

A simple theoretical model for ring and nanotube radial breathing mode

2011-03-22T18:43:50Z

The radial breathing modes (RBMs) of (MgO)(n) and (BeO)(n) rings (n=3-10) were calculated using the density functional theory at B3LYP/6-31G(d) level. It was found that for large rings, the radial breathing mode (RBM) frequency was inversely proportional to the centre diameter, but the variation of bond length may lead to deviations from a linear behavior. The deviations caused by inverse cubic te...

T Zhou, C Xu, X F Zhang, C Cheng, L Chen, Y Xu (2008) ACTA PHYSICO-CHIMICA SINICA 24: 27 1579-1583

DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters

2011-03-22T18:43:17Z

The IR and Raman spectra, nonlinear optical properties of MgO nanotube Clusters are studied by density-functional theory at B3LYP/6-31G(d) level. The IR spectra are match closely to those in the corresponding MgO cluster and bulk materials. The strongest peaks of the IR spectra are located in the range front 650 to 750 cm(-1). The Raman spectra are very sensitive to structural variations in MgO cl...

L Chen, C Xu, X F Zhang (2008) JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 863: 38 55-59

Effect of polar groups on Raman spectrum of one dimension SiO2 nanowires

2011-03-22T18:42:02Z

Raman vibration spectra of nanoscaled anhydrous and hydrous (SiO2)(n) (n = 6-20) of single-line, double-line and ring conformations have been calculated using the density functional theory (B3LYP) at 6-31g(d) level. Two specific Raman vibration modes are chosen to demonstrate effect of polar groups. Raman frequency shift law is interpreted successfully using the model of the simple harmonic oscill...

C Xu, X F Zhang, L Chen, J Cao (2008) JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 851: 33 35-39

Temperature dependent complex photonic band structures in two-dimensional photonic crystals composed of high-temperature superconductors

2011-03-22T09:40:16Z

Complex photonic band structures in two-dimensional photonic crystals composed of high-temperature superconductors (HTSCs) for the case of E-polarization are calculated as a function of temperature below T-c, where T-c is the critical temperature of the HTSC. The calculations are based on a temperature dependent complex dielectric function, which includes contributions of both superconducting elec...

C Cheng, C Xu, T Zhou, X F Zhang, Y Xu (2008) JOURNAL OF PHYSICS-CONDENSED MATTER 20: 23 -

Theoretical study on infrared vibration spectrum of (SiO2)nO2H4

2011-03-22T18:56:06Z

Juan Cao, Can Xu, Li-Fang Zhu, Xi-Min Wang, (2007) Spectroscopy And Spectral Analysis 27: 10 1715

Theoretical study on the even-odd oscillation of the vibration modes of the silica nanowire

2011-03-22T18:53:49Z

The vibration spectrum of quasi ID (one dimensional) nanosize lines was calculated using the density function theory (DFT)/B3LYP method at 6-31G(d) level. The results showed that the vibration frequency and intensity of IR and Raman spectra obviously indicated even-odd oscillation with the number of SiO2 units. For different vibration modes, the even-odd oscillation was strong or weak because of t...

C Xu, X F Zhang, L Chen, L F Zhu, R J Zhang (2007) ACTA PHYSICO-CHIMICA SINICA 23: 27 1733-1737

Density functional study on silica clusters (SiO2)nO(2)H(4)

2011-03-22T19:02:09Z

Two new structures of cage (terminal cage) and ring for silica clusters (SiO2)(n)O2H4 (n=2 similar to 22, n is even) are presented and compared with line structure. Geometric structures, average binding energies, energy gaps and second order difference of energy are systematically studied by density function theory (DFT) B3LYP with basis set 6-31G(d). The results indicate that for cage structures ...

C Xu, L F Zhu, C Y Gao, J Cao (2006) ACTA PHYSICO-CHIMICA SINICA 22: 20 152-155

Calculation of structure and properties of one-dimensional silica nanomaterials based on first-principle

2011-03-22T19:03:53Z

We have studied silica single and double chain based on two-membered ring and nanotubes based on three-membered ring using the density-functional theory at 6-31G(d) level. The average binding energy, electronic structure and vibration frequency were calculated. Our calculations show that the average binding energy and energy gap monotonically change with increasing SiO2 units. Infrared spectrum in...

C Xu, J Cao, C Y Gao (2006) ACTA PHYSICA SINICA 55: 25 4221-4225

Calculation of structure and properties of one-dimensional silica nanomaterials based on first-principle

2011-03-22T18:57:55Z

Can Xu, Juan Cao, Chen-Yang Gao (2006) Acta Physica Sinica 55: 8

Magic number silicon dioxide-based clusters : Laser ablation-mass spectrometric and density functional theory studies

2011-03-22T19:04:46Z

The magic number silica clusters [(SiO2)(n)O2H3](-) with n = 4 and 8 have been observed in the XeCl excimer laser (308 nm) ablation of various porous siliceous materials. The structural origin of the magic number clusters has been studied by the density functional theoretical calculation at the B3LYP/6-31G** level, with a genetic algorithm as a supplementary tool for global structure searching. Th...

Q Y Kong, L Zhao, W N Wang, C Wang, C Xu, W H Zhang, L Liu, K N Fan, Y F Li, J Zhuang (2005) JOURNAL OF COMPUTATIONAL CHEMISTRY 26: 24 584-598

The observation of excited-state dynamical evolution in light-harvesting complex LH2 from Rhodobacter sphaeroides 601

2011-03-22T19:05:55Z

With selective excitation around BChl-B800 and BChl-B850 absorption bands, we observed the evolution of excited-state dynamics in LH2 from Rhodobacter sphaeroides 601. The dynamical traces demonstrate a dominant excited-state absorption (ESA) followed concomitantly by an ultrafast transmission increase and decay with pulse-width limited time scale at 818 nm and 828 nm excitation. The ESA occurring...

L J Guo, Y Liu, Y Yang, J Mi, C Xu, C H Xu, S X Qian (2002) FEBS LETTERS 511: 12 69-72

Magic numbers in silicon dioxide-based clusters

2011-03-22T19:15:24Z

The generation of magic number silica clusters [(SiO2)(n)O2H3](-) with n = 4 and 8 by XeCl laser (308 nm) ablation of porous siliceous materials is reported. The production of magic cluster [(SiO2)(4)O2H3](-) can be enhanced by sample selection and experimental optimization so that it becomes the most prominent species in silica clusters. To study the structure of the magic cluster [(SiO2)(4)O2H3]...

C Xu, W N Wang, W H Zhang, J Zhuang, L Liu, Q Y Kong, L Zhao, Y C Long, K N Fan, S X Qian, Y F Li (2000) JOURNAL OF PHYSICAL CHEMISTRY A 104: 20 9518-9524

266 nm pulsed laser-induced oxygen atoms desorbed from 873 K high temperature, high vacuum pretreated rutile TiO2

2011-03-22T10:28:35Z

Desorption of neutral oxygen atoms induced by 266 nm laser pulses from pressure pressed as-prepared (AP) sample and from high temperature (873 K, 40 h) pretreated (HT) sample is investigated by time-of-flight (TOF) mass spectrometric analysis. The obtained TOF data are analyzed by Maxwell-Boltzmann energy distributions. It is concluded that desorption of neutral oxygen atoms occurs from oxygen...

Can Xu, Toshiyuki Arita, Katsumi Tanaka, Rhouhei Nakata (2000) Surface Science http://www.sciencedirect.com/science/article/B6TVX-41NT9H3-R/2/c77f90b8aab4107b78fae7b615efc86c 467: 1-3 191-200

The generation mechanism of silicon oxide-aluminum oxide compound clusters by laser ablation of siliceous materials

2011-03-22T19:07:48Z

The generation of silicon dioxide-aluminum oxide compound clusters under 308 nm XeCl excimer laser ablation of ZSM-5 zeolites with different SiO2/Al2O3 ratios was studied by time-of-flight mass spectrometry. Two Al-containing cluster sequences [(SiO2)(n-1)(AlO2)] and [(SiO2)(n)OAl](-) are observed in the negative ion channel. Through the relationship between the abundance distribution of cluster s...

C Xu, Y C Long, S X Qian, Y F Li (2000) MICROPOROUS AND MESOPOROUS MATERIALS 39: 17 351-358

The generation mechanism of silicon oxide and aluminum oxide compound clusters by laser ablation of siliceous materials

2011-03-22T19:09:45Z

Can Xu, Li Zhao, Shixiong Qian, Yufen Li, Yingcai Long (1999) Acta Chemica Sinica 57: 7 790

Laser ablation time-of-flight mass spectrometric probing of the surface states of SiO2-based porous materials

2011-03-22T19:10:21Z

-based materials of different porosity and surface states have been studied by time-of-flight mass spectrometry (TOF-MS) under 308 nm excimer laser ablation. Sequences of SiO2-based negative ion clusters [(SiO2)nX]- are observed and variations of their abundance distributions with sample properties are studied. The unique roles of surface states in cluster formation are discussed.

C Xu, Y Long, R Zhang, L Zhao, S Qian, Y Li (1998) Applied Physics A: Materials Science & Processing http://dx.doi.org/10.1007/s003390050644 66: 1 99-102

Laser-induced clustering dynamics of [(SiO2)nX]- from porous silica powders

2011-03-22T19:11:14Z

The clustering dynamics of SiO2-containing negative ion clusters generated from ultrafine amorphous SiO2 powders with high specific surface area is investigated by XeCl excimer laser ablation time-of-flight mass spectrometry (TOF-MS). From the evolution of the mass spectra with the delay time and the number of laser irradiation shots, the key roles played by OH and OH- fragments from the surface ...

Can Xu, Liwei Wang, Shixiong Qian, Li Zhao, Zichen Wang, Yufen Li (1997) Chemical Physics Letters http://www.sciencedirect.com/science/article/B6TFN-3ST27K7-31/2/ba3f2250c0c7c6ec47a6537b6a8cabe2 281: 4-6 426-430

Near-infrared and visible photoluminescence from argon plasma polymerized fullerene film

2011-03-22T19:13:25Z

Can Xu, Guanghua Chen, Erqing Xie, Jinlong Gong (1997) Applied Physics Letters http://link.aip.org/link/?APL/70/2641/1 70: 20 2641-2643

Optical characteristic of PVK/C60 films fabricated by physical jet deposition

2011-03-22T19:14:22Z

We report photoluminescence (PL) and time-resolved PL spectroscopic measurements of PVK/C60 combination film fabricated by a new physical jet deposition technique by which PVK and C60 are deposited as separate or mixed molecular layers resulting in an effective charge transfer between these two kinds of molecules. The decay time of PVK PL emission at 630 nm decreases and that of C60 PL emission a...

Jiang Qian, Can Xu, Shixiong Qian, Wenji Peng (1996) Chemical Physics Letters http://www.sciencedirect.com/science/article/B6TFN-3V8W2M2-32/2/5f64355ef2dcf7407efc5398e324e6f5 257: 5-6 563-568