DOI: 10.1002/jemt.20321. Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior

Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior

10.1002/jemt.20321

Crossref journal-article

Wiley

Microscopy Research and Technique (311)

Abstract

AbstractThough the application of bimetallic nanoparticles is becoming increasingly important, the local atomistic structure of such alloyed particles, which is critical for tailoring their properties, is not yet very clearly understood. In this work, we present detailed study on the atomistic structure of Au–Cu nanoparticles so as to determine their most stable configurations and the conditions for obtaining clusters of different structural variants. The dynamic behavior of these nanoparticles upon local heating is investigated. AuCu nanoparticles are characterized by high resolution transmission electron microscopy (HRTEM) and energy filtering elemental composition mapping (EFECM), which allowed us to study the internal structure and the elemental distribution in the particles. Quantum mechanical approaches and classic molecular dynamics methods are applied to model the structure and to determine the lowest energy configurations, the corresponding electronic structures, and understand structural transition of clusters upon heating, supported by experimental evidences. Our theoretical results demonstrate only the core/shell bimetallic structure have negative heat of formation, both for decahedra and octahedral, and energetically favoring core/shell structure is with Au covering the core of Cu, whose reverse core/shell structure is not stable and may transform back at a certain temperature. Experimental evidences corroborate these structures and their structural changes upon heating, demonstrating the possibility to manipulate the structure of such bimetallic nanoparticles using extra stimulating energy, which is in accordance with the calculated coherence energy proportions between the different configurations. Microsc. Res. Tech., 2006. © 2006 Wiley‐Liss, Inc.

Bibliography

Ascencio, J. A., Liu, H. B., Pal, U., Medina, A., & Wang, Z. L. (2006). Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior. Microscopy Research and Technique, 69(7), 522â530. Portico.

Authors 5

J.A. Ascencio (first)
H.B. Liu (additional)
U. Pal (additional)
A. Medina (additional)
Z.L. Wang (additional)

References 24 Referenced 51

10.1007/s003390100850
10.1023/A:1015543901226
10.1103/PhysRevB.37.6632
10.1103/PhysRevB.54.8398
10.1063/1.458452
10.1063/1.1316015
10.1016/S0965-9773(97)00009-3
{'key': 'e_1_2_1_9_1', 'volume-title': 'DMol3 module of Cerius2', 'year': '1999'} / DMol3 module of Cerius2 (1999)
10.1063/1.124275
10.1088/0953-8984/15/42/002
10.1103/PhysRevB.39.12554
10.1116/1.1387089
10.1023/A:1013826319242
10.1063/1.479310
10.1016/S0039-6028(01)01351-6
10.1016/S0039-6028(02)02089-7
10.1007/s00339-002-2028-x
10.1007/s00339-003-2478-9
10.1103/PhysRevLett.77.3865
RiffkinJ.2003.http://ims.uconn.edu/centers/simul
10.1103/PhysRevB.29.2963
10.1016/S0928-4931(01)00451-9
10.1023/A:1022616102162
10.1016/S0009-2614(98)00447-3

Dates

Type	When
Created	19 years, 3 months ago (May 26, 2006, 10:27 a.m.)
Deposited	1 year, 11 months ago (Sept. 13, 2023, 5:44 p.m.)
Indexed	3 days, 22 hours ago (Aug. 31, 2025, 6:36 a.m.)
Issued	19 years, 3 months ago (May 26, 2006)
Published	19 years, 3 months ago (May 26, 2006)
Published Online	19 years, 3 months ago (May 26, 2006)
Published Print	19 years, 2 months ago (July 1, 2006)

Funders 0

None

BibTeX

@article{Ascencio_2006, title={Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior}, volume={69}, ISSN={1097-0029}, url={http://dx.doi.org/10.1002/jemt.20321}, DOI={10.1002/jemt.20321}, number={7}, journal={Microscopy Research and Technique}, publisher={Wiley}, author={Ascencio, J.A. and Liu, H.B. and Pal, U. and Medina, A. and Wang, Z.L.}, year={2006}, month=may, pages={522–530} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        31
      ]
    ],
    "date-time": "2025-08-31T10:36:18Z",
    "timestamp": 1756636578794
  },
  "reference-count": 24,
  "publisher": "Wiley",
  "issue": "7",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2006,
            5,
            26
          ]
        ],
        "date-time": "2006-05-26T00:00:00Z",
        "timestamp": 1148601600000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2006,
        7
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p>Though the application of bimetallic nanoparticles is becoming increasingly important, the local atomistic structure of such alloyed particles, which is critical for tailoring their properties, is not yet very clearly understood. In this work, we present detailed study on the atomistic structure of Au\u2013Cu nanoparticles so as to determine their most stable configurations and the conditions for obtaining clusters of different structural variants. The dynamic behavior of these nanoparticles upon local heating is investigated. AuCu nanoparticles are characterized by high resolution transmission electron microscopy (HRTEM) and energy filtering elemental composition mapping (EFECM), which allowed us to study the internal structure and the elemental distribution in the particles. Quantum mechanical approaches and classic molecular dynamics methods are applied to model the structure and to determine the lowest energy configurations, the corresponding electronic structures, and understand structural transition of clusters upon heating, supported by experimental evidences. Our theoretical results demonstrate only the core/shell bimetallic structure have negative heat of formation, both for decahedra and octahedral, and energetically favoring core/shell structure is with Au covering the core of Cu, whose reverse core/shell structure is not stable and may transform back at a certain temperature. Experimental evidences corroborate these structures and their structural changes upon heating, demonstrating the possibility to manipulate the structure of such bimetallic nanoparticles using extra stimulating energy, which is in accordance with the calculated coherence energy proportions between the different configurations. Microsc. Res. Tech., 2006. \u00a9 2006 Wiley\u2010Liss, Inc.</jats:p>",
  "DOI": "10.1002/jemt.20321",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        5,
        26
      ]
    ],
    "date-time": "2006-05-26T14:27:47Z",
    "timestamp": 1148653667000
  },
  "page": "522-530",
  "source": "Crossref",
  "is-referenced-by-count": 51,
  "title": "Transmission electron microscopy and theoretical analysis of AuCu nanoparticles: Atomic distribution and dynamic behavior",
  "prefix": "10.1002",
  "volume": "69",
  "author": [
    {
      "given": "J.A.",
      "family": "Ascencio",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "H.B.",
      "family": "Liu",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "U.",
      "family": "Pal",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "A.",
      "family": "Medina",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Z.L.",
      "family": "Wang",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2006,
        5,
        26
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_1_2_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s003390100850"
    },
    {
      "key": "e_1_2_1_3_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1023/A:1015543901226"
    },
    {
      "key": "e_1_2_1_4_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.37.6632"
    },
    {
      "key": "e_1_2_1_5_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.54.8398"
    },
    {
      "key": "e_1_2_1_6_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.458452"
    },
    {
      "key": "e_1_2_1_7_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1316015"
    },
    {
      "key": "e_1_2_1_8_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0965-9773(97)00009-3"
    },
    {
      "key": "e_1_2_1_9_1",
      "volume-title": "DMol3 module of Cerius2",
      "year": "1999"
    },
    {
      "key": "e_1_2_1_10_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.124275"
    },
    {
      "key": "e_1_2_1_11_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/15/42/002"
    },
    {
      "key": "e_1_2_1_12_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.39.12554"
    },
    {
      "key": "e_1_2_1_13_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1116/1.1387089"
    },
    {
      "key": "e_1_2_1_14_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1023/A:1013826319242"
    },
    {
      "key": "e_1_2_1_15_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.479310"
    },
    {
      "key": "e_1_2_1_16_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0039-6028(01)01351-6"
    },
    {
      "key": "e_1_2_1_17_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0039-6028(02)02089-7"
    },
    {
      "key": "e_1_2_1_18_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00339-002-2028-x"
    },
    {
      "key": "e_1_2_1_19_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00339-003-2478-9"
    },
    {
      "key": "e_1_2_1_20_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.77.3865"
    },
    {
      "key": "e_1_2_1_21_1",
      "unstructured": "RiffkinJ.2003.http://ims.uconn.edu/centers/simul"
    },
    {
      "key": "e_1_2_1_22_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.29.2963"
    },
    {
      "key": "e_1_2_1_23_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0928-4931(01)00451-9"
    },
    {
      "key": "e_1_2_1_24_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1023/A:1022616102162"
    },
    {
      "key": "e_1_2_1_25_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0009-2614(98)00447-3"
    }
  ],
  "container-title": "Microscopy Research and Technique",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjemt.20321",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/full/10.1002/jemt.20321",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        9,
        13
      ]
    ],
    "date-time": "2023-09-13T21:44:49Z",
    "timestamp": 1694641489000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jemt.20321"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2006,
        5,
        26
      ]
    ]
  },
  "references-count": 24,
  "journal-issue": {
    "issue": "7",
    "published-print": {
      "date-parts": [
        [
          2006,
          7
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/jemt.20321"
  ],
  "URL": "http://dx.doi.org/10.1002/jemt.20321",
  "relation": {},
  "ISSN": [
    "1059-910X",
    "1097-0029"
  ],
  "subject": [],
  "container-title-short": "Microscopy Res &amp; Technique",
  "published": {
    "date-parts": [
      [
        2006,
        5,
        26
      ]
    ]
  }
}