[1]魏 松,于有权,朱小蕾.受限在单壁碳纳米管中金纳米粒子相变的分子动力学模拟研究[J].南京师范大学学报(自然科学版),2018,41(02):66.[doi:10.3969/j.issn.1001-4616.2018.02.012]
　Wei Song,Yu Youquan,Zhu Xiaolei.Study on the Phase Transitions of Gold Nanoparticles Confined in Single-WalledCarbon Nanotubes Based on Molecular Dynamics Simulation[J].Journal of Nanjing Normal University(Natural Science Edition),2018,41(02):66.[doi:10.3969/j.issn.1001-4616.2018.02.012]
点击复制

受限在单壁碳纳米管中金纳米粒子相变的分子动力学模拟研究()
分享到：

《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:
66
栏目:
·化学·
出版日期:
2018-06-30

文章信息/Info

Title:
Study on the Phase Transitions of Gold Nanoparticles Confined in Single-WalledCarbon Nanotubes Based on Molecular Dynamics Simulation
文章编号:
1001-4616(2018)02-0066-05
作者:
魏 松; 于有权; 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 Song; Yu Youquan; Zhu Xiaolei
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
金纳米粒子; 碳纳米管; 熔化机理; 分子动力学模拟
Keywords:
gold nanoparticle; carbon nanotube; melting mechanism; molecular dynamics simulation
分类号:
O643.1
DOI:
10.3969/j.issn.1001-4616.2018.02.012
文献标志码:
A
摘要:
近年来,负载型金属纳米催化剂的制备及其性能研究一直是催化领域重要的研究课题. 通过分子动力学(MD)模拟研究了受限在单壁碳纳米管(SWNT)内金纳米粒子在升温和降温过程中的相变. 结果表明,受限金纳米粒子在室温下表现出两种不同类型的圆筒状多层结构. 基于MD模拟,我们观察到了一个有趣的现象,即受限金纳米粒子的熔点随粒子增大而降低. 对于受限的金纳米粒子来说,每一层的有序-无序的结构转变是受限金纳米粒子熔化的本质结构特征.
Abstract:
The preparation and properties of metal-supported catalysts have been topics in the field of catalysis during recent years. In current work,molecular dynamics(MD)simulation is applied to investigate the structure and phase transitions of the gold nanoparticles confined in armchair single-walled carbon nanotubes((n,n)-SWNTs)during heating and cooling processes. The results indicate that at room temperature,the confined gold nanoparticles adopt two different types of cylindrical multishell structures. Based on MD simulations,an interesting phenomenon is observed,that is,when the size of the confined gold nanoparticles increases,the melting points of gold nanoparticles decrease gradually. For the confined gold nanoparticles,the order-disorder transformation of atoms of each layer is an essential structure characteristic of the melting transition.

参考文献/References:

[1] WANG Y G,MEI D H,GLEZAKOU V A,et al. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles[J]. Nat Commun,2015,6:6511-6518.
[2]JAIN P K,HUANG X H,EL-SAYED I H,et al. Noble metals on the nanoscale:optical and photothermal properties and some applications in imaging,sensing,biology,and medicine[J]. Accounts of chemical research,2008,41:1578-1586.
[3]IIJIMA S. Helical microtubules of graphitic carbon[J]. Nature,1991,354:56-58.
[4]DENG J,REN P J,DENG D H,et al. Highly active and durable non-precious-metal catalysts encapsulated in carbon nanotubes for hydrogen evolution reaction[J]. Energy and environmental science,2014,7:1919-1923.
[5]HUANG X,YU H,TAN H T,et al. Carbon nanotube-encapsulated noble metal nanoparticle hybrid as a cathode material for Li-oxygen batteries[J]. Advanced functional materials,2014,24:6516-6523.[6]ZHOU J H,SONG H H,CHEN X H,et al. Diffusion of metal in a confined nanospace of carbon nanotubes induced by air oxidation[J]. Journal of the American chemical society,2010,132:11402-11405.
[7]AKBARZADEH H,ABBASPOUR M. Investigation of melting and freezing of Ag-Au alloy nanoclusters supported on carbon nanotube using molecular dynamics simulations[J]. Journal of molecular liquids,2016,216:671-682.
[8]HAN Y,ZHOU J,DONG J M,et al. Formation of single-walled bimetallic coinage alloy nanotubes in confined carbon nanotubes:molecular dynamics simulations[J]. Phys Chem Chem Phys,2013,15:17171-17178.
[9]ZHANG L N,WU W K,REN H R,et al. Structural evolution of a Si melt in nanoscale confined space[J]. RSC Adv. 2015,5:49175-49181.
[10]NANDA K K,SAHU S N,BEHERA S N. Liquid-drop model for the size-dependent melting of low-dimensional systems[J]. Physical review A,2002,66:90-95.
[11]HANSZEN K J. Theoretische untersuchungen über den schmelzpunkt kleiner kügelchen[J]. Zeitschrift für Physik,1960,157:523-553.
[12]VANFLEET R R,MOCHEL J. Thermodynamics of melting and freezing in small particles[J]. Surface science,1995,341:40-50.
[13]HOANG V. Melting of simple monatomic amorphous nanoparticles[J]. The journal of physical chemistry C,2012,116:14728-14735.
[14]DAW M S,BASKES M I. Embedded-atom method:derivation and application to impurities,surfaces,and other defects in metals[J]. Phys Rev B,1984,29:6443-6453.
[15]WANG G,WU N H,WANG J J,et al. Abnormal change of melting points of gold nanoparticles confined between two-layer graphene nanosheets[J]. RSC Adv,2016,6:108343-108346.
[16]ARCIDIACONO S,WALTHER J H,POULIKAKOS D,et al. Solidification of gold nanoparticles in carbon nanotubes[J]. Physical review letters,2005,94:105502-105505.
[17]WANG B L,YIN S Y,WANG G H,et al. Novel structures and properties of gold nanowires[J]. Physical review letters,2001,86:2046-2049.

相似文献/References:

[1]程承平,陈贵虎,李伟红,等.碳纳米管扭转引起的力学耦合效应[J].南京师范大学学报(自然科学版),2012,35(04):30.
　Cheng Chengping,Chen Guihu,Li Weihong,et al.Torsion-Induced Behaviors of Single-Walled and Double-Walled Carbon Nanotubes[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(02):30.
[2]王金剑,王寅,朱小蕾,等.纳米粒子在具有温度梯度的碳纳米管上运动模式的研究[J].南京师范大学学报(自然科学版),2012,35(03):68.
　Wang Jinjian,Wang Yin,Zhu Xiaolei.A Study on Motion Modes of Nanoparticles Supported on Carbon Nanotubes With Temperature Gradient[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(02):68.
[3]潘吉超,姚飞,任腾飞,等.聚(3,4-乙烯基二氧噻吩)/碳纳米管复合膜修饰电极的电化学制备及其用于8-羟基-2\’-脱氧鸟嘌呤核苷的检测[J].南京师范大学学报(自然科学版),2012,35(02):66.
　Pan Jichao,Yao Fei,Ren Tengfei,et al.Electrochemical Preparation of Poly(3,4-Ethylenedioxythiophene)/Carbon Nanotubes Composite Film Modified Electrode and Its Application to Determination of 8-Hydroxy-2′-Deoxyguanosine[J].Journal of Nanjing Normal University(Natural Science Edition),2012,35(02):66.
[4]杨红晓,张爱民.碳纳米管限域效应及其催化应用研究进展[J].南京师范大学学报(自然科学版),2011,34(04):64.
　Yang Hongxiao,Zhang Aimin.Confinement in Carbon Nanotubes and Its Catalytic Application[J].Journal of Nanjing Normal University(Natural Science Edition),2011,34(02):64.
[5]何向东,罗成林.单壁碳纳米管端口连接过程的计算模拟[J].南京师范大学学报(自然科学版),2010,33(04):44.
　He Xiangdong,Luo Chenglin.Simulation Calculation for SWNT’s Ports Junctions Process[J].Journal of Nanjing Normal University(Natural Science Edition),2010,33(02):44.
[6]夏前正,刘姝娜,蔡称心.DNA化学损伤的电化学检测[J].南京师范大学学报(自然科学版),2007,30(04):119.
[7]吕亚芬,印亚静,杜攀,等.铁氧化还原蛋白的直接电化学[J].南京师范大学学报(自然科学版),2006,29(01):53.
　Lü Yafen,Yin Yajing,Du Pan,et al.Direct Electrochemistry of Ferredoxin[J].Journal of Nanjing Normal University(Natural Science Edition),2006,29(02):53.
[8]陆 旭,狄云松.碳纳米管场发射背阴极式三极结构及其模拟[J].南京师范大学学报(自然科学版),2013,36(01):54.
　Lu Xu,Di Yunsong.Back-Cathode Triode Structure for CNT and Its Simulations[J].Journal of Nanjing Normal University(Natural Science Edition),2013,36(02):54.
[9]崔云康,狄云松,陈 静,等.碳纳米管场发射器件放气特性分析及其对场发射性能的影响[J].南京师范大学学报(自然科学版),2017,40(01):151.[doi:10.3969/j.issn.1001-4616.2017.01.022]
　Cui Yunkang,Di Yunsong,Chen Jing,et al.Outgassing Analysis of the CNTs Field Emission Devicesand Its Influence on Field Emission Performance[J].Journal of Nanjing Normal University(Natural Science Edition),2017,40(02):151.[doi:10.3969/j.issn.1001-4616.2017.01.022]
[10]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]

备注/Memo

备注/Memo:
收稿日期:2017-04-01.
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