Advanced search
Publication Cover
Philosophical Magazine Volume 89, 2009 - Issue 34-36: 25 years of Finnis-Sinclair potentials and related issues
Submit an article Journal homepage
526
Views
44
CrossRef citations to date
0
Altmetric
Original Articles

Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

J.A. Elliott Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UKCorrespondence[email protected]
,
Y. Shibuta Department of Materials Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan
&
D.J. Wales Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
Pages 3311-3332 | Received 31 May 2009, Accepted 19 Aug 2009, Published online: 01 Dec 2009

Citations (44)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

S. Nouemo, F. Tchoffo, J.M.B. Ndjaka & S. Domngang. (2016) Global minima of iron clusters described by Gupta potential. Journal of Taibah University for Science 10:3, pages 430-436.
Read now

Articles from other publishers (43)

Wei-Hua Yang, Fang-Qi Yu, Rao Huang, Gui-Fang Shao, Tun-Dong Liu & Yu-Hua Wen. (2023) Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive Differential Evolution with Neighborhood Search Algorithm. Journal of Chemical Information and Modeling 63:21, pages 6727-6739.
Crossref
Richard Jana & Miguel A. Caro. (2023) Searching for iron nanoparticles with a general-purpose Gaussian approximation potential. Physical Review B 107:24.
Crossref
Sukriti Manna, Yunzhe Wang, Alberto Hernandez, Peter Lile, Shanping Liu & Tim Mueller. (2023) A database of low-energy atomically precise nanoclusters. Scientific Data 10:1.
Crossref
Tian-E Fan, Yan-Ru Zhang & Wei Jiang. (2022) A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters. Computational Materials Science 214, pages 111680.
Crossref
Tingyu Lei, Xingchen Liu, Amar Deep Pathak, Sharan Shetty, Qingya Liu & Xiaodong Wen. (2021) Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach. The Journal of Physical Chemistry Letters 12:39, pages 9413-9421.
Crossref
Lorraine Haim, François Robert, Laurent Peres, Pierre Lecante, Karine Philippot, Romuald Poteau, Marc RespaudCatherine Amiens. (2021) Correlation between surface chemistry and magnetism in iron nanoparticles. Nanoscale Advances 3:15, pages 4471-4481.
Crossref
Ankur Chahal & Haider Abbas. (2021) Reactivity between medium-sized silicon cluster and NO2: first principles study. Journal of Molecular Modeling 27:3.
Crossref
Xingchen Liu, Jinjia Liu, Yong Yang, Yong-Wang Li & Xiaodong Wen. (2021) Theoretical Perspectives on the Modulation of Carbon on Transition-Metal Catalysts for Conversion of Carbon-Containing Resources. ACS Catalysis 11:4, pages 2156-2181.
Crossref
Lei Li, Rao Huang, Yang Zhang & Yuhua Wen. (2020) Structural, magnetic, and electronic properties of small M-Pt (M = Fe, Co, and Ni) clusters: Insight from density-functional calculations. Journal of Magnetism and Magnetic Materials 512, pages 167047.
Crossref
Pin W. Koh, Tiem L. Yoon, Thong L. Lim, Yee H. R. Chang & Eong S. Goh. (2019) Generation of ground‐state structures and electronic properties of ternary Al x Ti y Ni z clusters ( x  +  y + z = 6) with a two‐stage density functional theory global search approach . International Journal of Quantum Chemistry 120:2.
Crossref
Gui-Fang Shao, Jian-Bo Yang, Jun-Fa Zhang, Tun-Dong Liu & Yu-Hua Wen. (2019) GPU-based DPSO algorithm for structural optimization of Pt-Co bimetallic nanoparticles. Physics Letters A 383:25, pages 3123-3133.
Crossref
Pilarisetty Tarakeshwar, Peter R. Buseck & F. X. Timmes. (2019) On the Structure, Magnetic Properties, and Infrared Spectra of Iron Pseudocarbynes in the Interstellar Medium. The Astrophysical Journal 879:1, pages 2.
Crossref
Dil K. Limbu, Michael U. Madueke, Raymond Atta-Fynn, David A. Drabold & Parthapratim Biswas. (2019) Ab initio density-functional studies of 13-atom Cu and Ag clusters. Journal of Physics: Conference Series 1252:1, pages 012009.
Crossref
Pin Wai Koh, Tiem Leong Yoon, Thong Leng Lim & Yee Hui Robin Chang. (2018) The generation of ground‐state structures and electronic properties of ternary Al k Ti l Ni m clusters ( k  +  l  +  m  = 4) from a two‐stage density functional theory global searching approach . International Journal of Quantum Chemistry 119:10, pages e25884.
Crossref
Xiaojun Li, Shuna Li, Ziyi Wang, Xiaohui Yang & Zhijun Yan. (2018) A Frank-Kasper polyhedral structure of 17-atom vanadium clusters. Chemical Physics Letters 708, pages 153-158.
Crossref
Yuan-Hua Yang, Xian-Bin Xu, Shui-Bing He, Jin-Bo Wang & Yu-Hua Wen. (2018) Cluster-based niching differential evolution algorithm for optimizing the stable structures of metallic clusters. Computational Materials Science 149, pages 416-423.
Crossref
Dil K. Limbu, Raymond Atta-Fynn, David A. Drabold, Stephen R. Elliott & Parthapratim Biswas. (2017) Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study . Physical Review B 96:17.
Crossref
Dil K. Limbu & Parthapratim Biswas. (2017) Structure of transition metal clusters: A force-biased Monte Carlo approach. Journal of Physics: Conference Series 921, pages 012010.
Crossref
Xiaojun Li, Hongjiang Ren, Xinwei Huang & Shuna Li. (2017) First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster. Nanomaterials 7:7, pages 164.
Crossref
C. Angelié & J.-M. Soudan. (2017) Nanothermodynamics of iron clusters: Small clusters, icosahedral and fcc-cuboctahedral structures. The Journal of Chemical Physics 146:17.
Crossref
Hui Ge, Xingchen Liu, Shanmin Wang, Tao Yang & Xiaodong Wen. 2017. Innovative Applications of Mo(W)-Based Catalysts in the Petroleum and Chemical Industry. Innovative Applications of Mo(W)-Based Catalysts in the Petroleum and Chemical Industry 100 128 .
Tian-E Fan, Gui-Fang Shao, Qing-Shuang Ji, Ji-Wen Zheng, Tun-dong Liu & Yu-Hua Wen. (2016) A multi-populations multi-strategies differential evolution algorithm for structural optimization of metal nanoclusters. Computer Physics Communications 208, pages 64-72.
Crossref
Dilina Perera, Thomas Vogel & David P. Landau. (2016) Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study. Physical Review E 94:4.
Crossref
Hamed Akbarzadeh & Mohsen Abbaspour. (2016) Mo nanocluster under high pressure: A molecular dynamics study. Journal of Molecular Liquids 222, pages 648-655.
Crossref
Mallesh Santhosh, Somasekhar R. Chinnadayyala, Naveen K. Singh & Pranab Goswami. (2016) Human serum albumin-stabilized gold nanoclusters act as an electron transfer bridge supporting specific electrocatalysis of bilirubin useful for biosensing applications. Bioelectrochemistry 111, pages 7-14.
Crossref
Abdurrahman Aktürk & Ali Sebetci. (2016) BH-DFTB/DFT calculations for iron clusters. AIP Advances 6:5.
Crossref
Tun-Dong Liu, Tian-E Fan, Ji-Wen Zheng, Gui-Fang Shao, Qiao Sun & Yu-Hua Wen. (2016) Structural optimization of Fe nanoclusters based on multi-populations differential evolution algorithm. Journal of Nanoparticle Research 18:3.
Crossref
Domingo Cruz-Olvera & Patrizia Calaminici. (2016) Investigation of structures and energy properties of molybdenum carbide clusters: Insight from theory. Computational and Theoretical Chemistry 1078, pages 55-64.
Crossref
Yasushi Shibuta, Shinji Sakane, Tomohiro Takaki & Munekazu Ohno. (2016) Submicrometer-scale molecular dynamics simulation of nucleation and solidification from undercooled melt: Linkage between empirical interpretation and atomistic nature. Acta Materialia 105, pages 328-337.
Crossref
M Yu Arsent'ev, A V Prikhodko, A V Shmigel, T L Egorova & M V Kalinina. (2015) Doping graphene with a monovacancy: bonding and magnetism. Journal of Physics: Conference Series 661, pages 012028.
Crossref
Diego Guedes-Sobrinho, Ricardo K. Nomiyama, Anderson S. Chaves, Maurício J. Piotrowski & Juarez L. F. Da Silva. (2015) Structure, Electronic, and Magnetic Properties of Binary Pt n TM 55– n (TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation . The Journal of Physical Chemistry C 119:27, pages 15669-15679.
Crossref
Arina A. Pankova, Tatiana G. Akhmetshina, Vladislav A. Blatov & Davide M. Proserpio. (2015) A Collection of Topological Types of Nanoclusters and Its Application to Icosahedron-Based Intermetallics. Inorganic Chemistry 54:13, pages 6616-6630.
Crossref
A Damone, A Panarese, C M Coppola, J Jansky, C Coletti, L Chiodo, G Serianni, V Antoni & S Longo. (2015) Theoretical determination of the microstructure of Cs covering of Mo in negative ion sources for nuclear fusion applications. Plasma Physics and Controlled Fusion 57:3, pages 035005.
Crossref
Wei Zhou, Maolin Bo, Yan Wang, Yongli Huang, Can Li & Chang Q. Sun. (2015) Local bond-electron-energy relaxation of Mo atomic clusters and solid skins. RSC Advances 5:38, pages 29663-29668.
Crossref
Stefan Taubert & Kari Laasonen. (2014) The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles. Physical Chemistry Chemical Physics 16:8, pages 3648.
Crossref
Marko Melander, Ville Latsa & Kari Laasonen. (2013) CO dissociation on iron nanoparticles: Size and geometry effects. The Journal of Chemical Physics 139:16.
Crossref
Thomas Rapps, Reinhart Ahlrichs, Eugen Waldt, Manfred M. Kappes & Detlef Schooss. (2013) On the Structures of 55-Atom Transition-Metal Clusters and Their Relationship to the Crystalline Bulk. Angewandte Chemie International Edition 52:23, pages 6102-6105.
Crossref
Thomas Rapps, Reinhart Ahlrichs, Eugen Waldt, Manfred M. Kappes & Detlef Schooss. (2013) Über die Struktur 55‐atomiger Übergangsmetallcluster und deren Beziehung zur Festkörperstruktur. Angewandte Chemie 125:23, pages 6218-6221.
Crossref
Stefan Taubert & Kari Laasonen. (2012) Initial Stages of Growth of Nitrogen-Doped Single-Walled Carbon Nanotubes. The Journal of Physical Chemistry C 116:34, pages 18538-18549.
Crossref
Yasushi SHIBUTA. (2012) A Molecular Dynamics Study of Effects of Size and Cooling Rate on the Structure of Molybdenum Nanoparticles. Journal of Thermal Science and Technology 7:1, pages 45-57.
Crossref
Roy L. Johnston. 2012. Metal Nanoparticles and Nanoalloys. Metal Nanoparticles and Nanoalloys 1 42 .
Ngoc Ha Nguyen, Richter Henning & John Z. Wen. (2010) Molecular dynamics simulation of iron nanoparticle sintering during flame synthesis. Journal of Nanoparticle Research 13:2, pages 803-815.
Crossref
Shinji Tateyama, Yasushi Shibuta & Toshio Suzuki. (2010) Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study. ISIJ International 50:8, pages 1211-1216.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.