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	1. First Principles Calculations of Electronic Properties on M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr)
	RUAN Chengji,CHEN Xi,LI Xuechao,HAN Lihong,ZHANG Chunfang,LU Pengfei,GUAN Pengfei
	Physics 20 December 2016
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	Abstract:The structural and electronic properties of the M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr) clusters, in which the core-shell icosahedral M13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core-shell interaction energy (Ecs) and the potential energy (Udiss). By analyzing the Partial Density of State (PDOS), we find that it is more favorable to form p-d hybridization than to form d-d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity.
	TO cite this article:RUAN Chengji,CHEN Xi,LI Xuechao, et al. First Principles Calculations of Electronic Properties on M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr)[OL].[20 December 2016] http://en.paper.edu.cn/en_releasepaper/content/4714552


	2. Modification of a shell model for the study of the radiation effects in BaTiO3
	Yuxiang Chen,Bainian Liu,Ying Ma,Yichun Zhou
	Physics 03 November 2008
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	Abstract:In order to study the radiation effects in BaTiO3 ferroelectric crystal, a previously developed shell model is modified. The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core-shell interactions. The phase transition sequences in BaTiO3 were correctly reproduced using molecular dynamics simulations with this modified shell model. Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO3. The dependence of polarization on the number of oxygen vacancies was also studied.
	TO cite this article:Yuxiang Chen,Bainian Liu,Ying Ma, et al. Modification of a shell model for the study of the radiation effects in BaTiO3 [OL].[ 3 November 2008] http://en.paper.edu.cn/en_releasepaper/content/25359


	3. Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory
	Zhou Bo,Deyan He
	Physics 17 March 2008
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	Abstract:We present \\\\\\\\textit{ab initio} calculation within the framework of density-functional theory on band structure and vibrational properties of bulk V$_2$O$_5$. The structure of V$_2$O$_5$ comes from optimization of the experimental data with lattice paraments fixed. The band structure of the optimized structure has been calculated, and the result fits the experimental data very well and also gives the similar results as those calculated with other methods. The phonon eignefrequencies of the $\\\\\\\\Gamma$ point of V$_2$O$_5$ bulk have been calculated \\\\\\\\textit{ab initio} in density-functional perturbation theory. The calculated vibrational frequencies are in good agreement with observed Infrared and Raman frequencies, and the predictive full phonon dispersion of bulk V$_2$O$_5$ has also been obtained. Further we calculated the Raman spectrum of V$_2$O$_5$ powder sample using the obtained Raman susceptibility. Calculated and measured intensities show overall good agreement.
	TO cite this article:Zhou Bo,Deyan He. Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory[OL].[17 March 2008] http://en.paper.edu.cn/en_releasepaper/content/19375

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