Thermal Contraction and Disordering of the Al(110) Surface
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Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreases with increasing temperature. Very shallow channels of oscillation for the second-layer atoms in the direction perpendicular to the surface support this anomalous contraction, and provide a novel mechanism for the formation of adatom-vacancy pairs, preliminary to the disordering and premelting transition. Such characteristic behavior originates in the free-electron-gas bonding at a loosely packed surface.
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Using the SSSP protocol, the authors identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1).
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [19]
The SSSP efficiency and SSSP precision libraries (version 1.1) provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries.
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [19]
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- [12]N. Marzari, Ph.D. Thesis, University of Cambridge (1996), available at http://www.physics.rutgers.edu/ in ∼ marzari/preprints .
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On the Operando Structure of Ruthenium Oxides during the Oxygen Evolution Reaction in Acidic Media
Deka, N., Jones, T. E., Falling, L. J., Sandoval-Díaz, L.-E., Lunkenbein, T., Velasco‐Vélez, J., Chan, T., Chuang, C., Knop‐Gericke, A., & Mom, R. V. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c01607 · Cited by 120 · see citing works
High-throughput computational screening for solid-state Li-ion conductors
Kahle, L., Marcolongo, A., & Marzari, N. (2024) · doi:10.24435/materialscloud:vg-ya · Cited by 117 · see citing works
Self-citationSurface Electron-Hole Rich Species Active in the Electrocatalytic Water Oxidation
Velasco‐Vélez, J., Carbonio, E. A., Chuang, C., Hsu, C.-J., Lee, J., Arrigo, R., Hävecker, M., Wang, R., Plodinec, M., Wang, F. R., et al. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c01655 · Cited by 116 · see citing works
Binninger, T., Marcolongo, A., Mottet, M., Weber, V., & Laino, T. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta09401f · Cited by 114 · see citing works
Extreme density-driven delocalization error for a model solvated-electron system
Johnson, E. R., Otero‐de‐la‐Roza, A., & Dale, S. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4829642 · Cited by 114 · see citing works
Cheng, C., Sun, J., Liu, H., Fu, H., Zhang, J., Chen, X.-R., & Meng, S. (2017) · 2D Materials · doi:10.1088/2053-1583/aa5e1b · Cited by 112 · see citing works
Briquet, L., Sarwar, M., Mugo, J. N., Jones, G. A., & Calle‐Vallejo, F. (2017) · ChemCatChem · doi:10.1002/cctc.201601662 · Cited by 108 · see citing works
Spin Channels in Functionalized Graphene Nanoribbons
Cantele, G., Lee, Y., Ninno, D., & Marzari, N. (2009) · Nano Letters · doi:10.1021/nl901557x · Cited by 107 · see citing works
Self-citationPeng, Y., Liu, Q., Lu, B., He, T., Nichols, F., Hu, X., Huang, T., Huang, G. C., Guzman, L., Ping, Y., et al. (2021) · ACS Catalysis · doi:10.1021/acscatal.0c03747 · Cited by 106 · see citing works
The Selective Species in Ethylene Epoxidation on Silver
Jones, T. E., Wyrwich, R., Böcklein, S., Carbonio, E. A., Greiner, M. T., Klyushin, A. Y., Moritz, W., Locatelli, A., Menteş, T. O., Niño, M. Á., et al. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00660 · Cited by 103 · see citing works
Bonati, L., Polino, D., Pizzolitto, C., Biasi, P., Eckert, R., Reitmeier, S. J., Schlögl, R., & Parrinello, M. (2023) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.2313023120 · Cited by 103 · see citing works
Gibertini, M., & Marzari, N. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b02834 · Cited by 101 · see citing works
Self-citationElectrosorption at metal surfaces from first principles
Hörmann, N. G., Marzari, N., & Reuter, K. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00394-4 · Cited by 98 · see citing works
Self-citationElectrostatics of solvated systems in periodic boundary conditions
Andreussi, O., & Marzari, N. (2014) · Physical Review B · doi:10.1103/physrevb.90.245101 · Cited by 98 · see citing works
Self-citationPalladium Nanoparticles on Graphite Oxide: A Recyclable Catalyst for the Synthesis of Biaryl Cores
Santra, S., Hota, P. K., Bhattacharyya, R., Bera, P., Ghosh, P., & Mandal, S. K. (2013) · ACS Catalysis · doi:10.1021/cs400468h · Cited by 97 · see citing works
Lu, B., Smart, T. J., Qin, D., Lu, J. E., Wang, N., Chen, L., Peng, Y., Ping, Y., & Chen, S. W. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b01265 · Cited by 96 · see citing works
Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)
de Oliveira, A., de Lima, G. F., & Abreu, H. A. D. (2017) · Chemical Physics Letters · doi:10.1016/j.cplett.2017.11.027 · Cited by 95 · see citing works
Sinthika, S., Waghmare, U. V., & Thapa, R. (2017) · Small · doi:10.1002/smll.201703609 · Cited by 95 · see citing works
Thermal Contraction of Au Nanoparticles
Li, W.-H., Wu, S.-Y., Yang, C., Lai, S. K., Lee, K. C., Huang, H., & Yang, H. D. (2002) · Physical Review Letters · doi:10.1103/physrevlett.89.135504 · Cited by 94 · see citing works
Chandel, M., Moitra, D., Makkar, P., Sinha, H., Hora, H. S., & Ghosh, N. N. (2018) · RSC Advances · doi:10.1039/c8ra05393f · Cited by 93 · see citing works
Enhanced Electron-Phonon Interaction in Multivalley Materials
Sohier, T. D. P., Ponomarev, E., Gibertini, M., Berger, H., Marzari, N., Ubrig, N., & Morpurgo, A. F. (2019) · Physical Review X · doi:10.1103/physrevx.9.031019 · Cited by 93 · see citing works
Self-citationFirst Principles Explanation of the Positive Seebeck Coefficient of Lithium
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Soon, A., Söhnel, T., & Idriss, H. (2005) · Surface Science · doi:10.1016/j.susc.2005.01.038 · Cited by 92 · see citing works
Annamalai, A., Lee, H. H., Choi, S. H., Lee, S. Y., Gracia‐Espino, E., Subramanian, A., Park, J., Kong, K., & Jang, J. S. (2016) · Scientific Reports · doi:10.1038/srep23183 · Cited by 92 · see citing works
Metastable hexagonal close-packed palladium hydride in liquid cell TEM
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Hemmati, S., Mehrazin, L., Pirhayati, M., & Veisi, H. (2018) · Polyhedron · doi:10.1016/j.poly.2018.11.038 · Cited by 90 · see citing works
Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insulators
Marrazzo, A., Gibertini, M., Campi, D., Mounet, N., & Marzari, N. (2019) · Nano Letters · doi:10.1021/acs.nanolett.9b02689 · Cited by 90 · see citing works
Self-citationQuantum and isotope effects in lithium metal
Ackland, G. J., Dunuwille, M., Martínez-Canales, M., Loa, I., Zhang, R., Sinogeikin, S. V., Cai, W., & Deemyad, S. (2017) · Science · doi:10.1126/science.aal4886 · Cited by 90 · see citing works
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., et al. (2023) · Nature Reviews Physics · doi:10.1038/s42254-023-00655-3 · Cited by 89 · see citing works
Self-citationContinuum models of the electrochemical diffuse layer in electronic-structure calculations
Nattino, F., Truscott, M., Marzari, N., & Andreussi, O. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5054588 · Cited by 88 · see citing works
Self-citationDensity-functional description of electrides
Dale, S. G., Otero‐de‐la‐Roza, A., & Johnson, E. R. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp55533j · Cited by 88 · see citing works
Are multiple oxygen species selective in ethylene epoxidation on silver?
Carbonio, E. A., Rocha, T. C. R., Klyushin, A. Y., Píš, I., Magnano, E., Nappini, S., Piccinin, S., Knop‐Gericke, A., Schlögl, R., & Jones, T. E. (2017) · Chemical Science · doi:10.1039/c7sc04728b · Cited by 88 · see citing works
Galvão, T. L. P., Neves, C., Caetano, A. P. F., Maia, F., Mata, D., Malheiro, E., Ferreira, M. J., Bastos, A. C., Salak, A. N., Gomes, J. R. B., et al. (2016) · Journal of Colloid and Interface Science · doi:10.1016/j.jcis.2016.01.038 · Cited by 87 · see citing works
Zheng, F., & Feng, J. (2019) · Physical review. B./Physical review. B · doi:10.1103/physrevb.99.161119 · Cited by 86 · see citing works
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
Floris, A., Timrov, I., Himmetoḡlu, B., Marzari, N., de Gironcoli, S., & Cococcioni, M. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.101.064305 · Cited by 86 · see citing works
Self-citation
- Authors
- Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C.
- Affiliations
- Rutgers, The State University of New Jersey (US)
- University of Cambridge (GB)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1999-04-19
- Volume
- 82
- Issue
- 16
- Pages
- 3296-3299
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2156225033
- Cited by
- 1,255
- References
- 32
- Citations by year
- 2026: 98 · 2025: 97 · 2024: 106 · 2023: 106 · 2022: 88 · 2021: 118 · 2020: 81 · 2019: 80 · 2018: 68 · 2017: 73 · 2016: 50 · 2015: 45 · 2014: 43 · 2013: 32 · 2012: 29
- FWCI
- 32.61
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review Letters (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- ArTS Archivio della ricerca di Trieste (University of Trieste https://www.units.it/) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion, cc-by-nc-nd)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Surface and Thin Film Phenomena
- Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
- Keywords
- Al(110) surface, thermal contraction, negative thermal expansion, interlayer spacing, surface disordering
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