[1]魏 辉,魏 松,朱小蕾.受限在单壁碳纳米管中的Pd-Au-Pt三元金属纳米粒子相变机理的研究[J].南京师范大学学报(自然科学版),2018,41(02):61.[doi:10.3969/j.issn.1001-4616.2018.02.011]
　Wei Hui,Wei Song,Zhu Xiaolei.Exploration on Mechanism of Phase Transition of Pd-Au-Pt TrimetallicNanoparticles Confined in Single-Walled Carbon Nanotubes[J].Journal of Nanjing Normal University(Natural Science Edition),2018,41(02):61.[doi:10.3969/j.issn.1001-4616.2018.02.011]
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受限在单壁碳纳米管中的Pd-Au-Pt三元金属纳米粒子相变机理的研究()
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《南京师范大学学报》（自然科学版）[ISSN:1001-4616/CN:32-1239/N]

卷:
第41卷
期数:
2018年02期
页码:
61
栏目:
·化学·
出版日期:
2018-06-30

文章信息/Info

Title:
Exploration on Mechanism of Phase Transition of Pd-Au-Pt TrimetallicNanoparticles Confined in Single-Walled Carbon Nanotubes
文章编号:
1001-4616(2018)02-0061-05
作者:
魏 辉; 魏 松; 朱小蕾
南京工业大学化工学院,材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
Wei Hui; Wei Song; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
三元金属纳米粒子; 碳纳米管; 相变; 分子动力学模拟
Keywords:
trimetallic nanoparticle; carbon tube; phase transition; molecular dynamics simulation
分类号:
O643.1
DOI:
10.3969/j.issn.1001-4616.2018.02.011
文献标志码:
A
摘要:
利用分子动力学模拟(MD)方法对受限于扶手椅型单壁碳纳米管中的(Pd0.33Au0.33Pt0.33)1522三元金属纳米粒子在加热和冷却过程的相变机理进行了研究. 总能量、结构和径向密度分布用于分析(Pd0.33Au0.33Pt0.33)1522纳米粒子在加热和冷却过程中的结构特征. 结果表明,受限在碳纳米管中的(Pd0.33Au0.33Pt0.33)1522具有多层圆筒状结构,不同于游离的纳米粒子的结构. 受限的(Pd0.33Au0.33Pt0.33)1522三元金属纳米粒子的密度分布揭示了熔化起始于内层,结晶起始于金属与碳管的界面. 本文揭示了受限Pd-Au-Pt纳米粒子熔化转变的结构特征.
Abstract:
A MD simulation method is applied to investigate the mechanism of the phase transition of(Pd0.33Au0.33Pt0.33)1522trimetallic nanoparticle confined in armchair single-walled carbon tubes((n,n)-SWNTs). The total energy,structure,and radial density distribution are used to examine and reveal the structural characteristic of the confined(Pd0.33Au0.33Pt0.33)1522during heating and cooling processes. The results demonstrate that the confined(Pd0.33Au0.33Pt0.33)1522 nanoparticle has multilayer cylindrical structure,which is different from the structure of the free nanoparticle. The melting starts from the inner layer,but crystallization starts from the interface between metal and SWNT based on the analyses of density distribution of the confined(Pd0.33Au0.33Pt0.33)1522. The structure feature for the melting transition of the confined Pd-Au-Pt nanoparticle is revealed.

参考文献/References:

[1] LI L,E Y F,YUAN J,et al. Electrosynthesis of Pd/Au hollow cone-like microstructures for electrocatalytic formic acid oxidation[J]. Electrochimica Acta,2011,56(17):6237-6244.
[2]FAN F R,DUAN Y L,WU Y F,et al. Epitaxial growth of heterogeneous metal nanocrystals:from gold nano-octahedra to palladium and silver nanocubes[J]. J Am Chem Soc,2008,130(20):6949-6951.
[3]WANG L,YAMAUCHI Y. Autoprogrammed synthesis of triple-layered Au@Pd@Pt core-shell nanoparticles consisting of a Au@Pd bimetallic core and nanoporous Pt shell[J]. J Am Chem Soc,2010,132(39),13636-13638.
[4]ZHAO Z,LI M,CHENG D,et al. Understanding the structural properties and thermal stabilities of Au-Pd-Pt trimetallic clusters[J]. Chemical physics,2014,441:152-158.
[5]FANG R R,HE Y Z,ZANG K,et al. Melting behavior of aluminum nanowires in carbon nanotubes[J]. The journal of physical chemistry C,2014,118(14):7622-7629.[6]SHAO J,YANG C,ZHU X,et al. Melting and freezing of Au nanoparticles confined in armchair single-walled carbon nanotubes[J]. The journal of physical chemistry C,2010,114(7):2896-2902.
[7]MEJRI A,VARDANEGA D,TANGOUR B,et al. Encapsulation into carbon nanotubes and release of anticancer cisplatin drug molecule[J]. The journal of physical chemistry B,2015,119(2):604-611.
[8]CHENG H Y,ZHU Y A,CHEN D,et al. Evolution of carbon nanofiber-supported pt nanoparticles of different particle sizes:a molecular dynamics study[J]. The journal of physical chemistry C,2014,118(41):23711-23722.
[9]CHENG D,LAN J. Thermal behaviour of Pd clusters inside carbon nanotubes:insights into the cluster-size,tube-size and metal-tube interaction effects[J]. Molecular simulation,2010,36(10):805-814.
[10]WANG L,ZHANG H W,ZHANG Z Q,et al. Buckling behaviors of single-walled carbon nanotubes filled with metal atoms[J]. Applied physics letters,2007,91(5):051122.
[11]AKBARZADEH H,SHAMKHALI A N. Melting behavior of(PdxPt1-x)n nanoclusters confined in single-walled carbon nanotubes:a molecular dynamics investigation on the effects of chirality and diameter of nanotubes,and size and composition of nanoclusters[J]. RSC Advances,2015,5(30):23160-23173.
[12]SHI R,SHAO J,ZHU X,et al. On the melting and freezing of Au-Pt nanoparticles confined in single-walled carbon nanotubes[J]. The journal of physical chemistry C,2011,115(7):2961-2968.
[13]HAN Y,LI R,GE Y,et al. Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes,studied by molecular dynamics simulations[J]. Journal of applied physics,2013,113(23):234303.
[14]HEINZ H,VAIA R A,FARMER B L,et al. Accurate simulation of surfaces and interfaces of face-centered cubic metals using 12-6 and 9-6 lennard-jones potentials[J]. The journal of physical chemistry C,2008,112(44):17281-17290.
[15]MAINWARING D,JAKUBOV T,CCLVITTO L. Potential energy distributions within and on single-walled and double-walled carbon nanotubes[J]. Journal of nanoparticle research,2005,7(1):59-73.
[16]LUEDTIKE W D,LANDMAN U. Slip diffusion and LAe’1vy flights of an adsorbed gold nanocluster[J]. Physical review letters,1999,82(19):3835-3838.
[17]CHENG D,WANG W,HUANG S. Thermal evolution of a platinum cluster encapsulated in carbon nanotubes[J]. The journal of physical chemistry C,2007,111(4):1631-1637.
[18]CLERI F,ROSATO V. Tight-binding potentials for transition metals and alloys[J]. Physical review B,1993,48(1):22-33.

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备注/Memo

备注/Memo:
收稿日期:2017-03-22.
基金项目:国家自然科学基金项目(91434109,21276122).
通讯联系人:朱小蕾,博士,教授,研究方向:分子模拟. E-mail:xlzhu@njtech.edu.cn
更新日期/Last Update: 2018-11-06