Skip to main content
Materials Science Division

Molecular Materials Publications

Publications (3/2014 to 3/2017) from BES Project on Cluster/Carbon Composites for Energy” (Note that the group has numerous other publications from other projects and can be found in the the publication lists of the individual staff members)


Modification of Gas Aggregation Sources: High Pressure and Reactive Gas Magnetron Sputtering”, L. Kolipaka and S. Vajda, in Gas Phase Synthesis of Nanoparticles”, Wiley-VCH, Ed.: Y. Huttel, Chapter 2, ISBN: 978-3-527-34060-6, in press, to be published in April 2017, invited chapter.

Alumina-Supported Sub-nanometer Pt10 Clusters: Amorphization and Role of the Support Material in a Highly Active CO Oxidation Catalyst”, C. Yin, F. R. Negreiros, G. Barcaro, A. Beniya, L. Sementa, E. C. Tyo, S. Bartling, K.-H. Meiwes-Broer, S. Seifert, H. Hirata, N. Isomura, S. Nigam, C. Majumder, Y. Watanabe, A. Fortunelli, and S. Vajda, J. Mater. Chem. A (2017), DOI: 10.1039/C6TA10989F, published on-line February 3, 2017.

Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide”, P. Abbasi, M. Asadi, C. Liu, S. Sharifi-As, B. Sayahpour, A. Behranginia, P. Zapol, R. Shahbazian-Yassar, L. A. Curtiss, and A. Salehi-Khojin, ACS Nano 11, 453-460 (2017), DOI: 10.1021/acsnano.6b06392.

Reclustering as the origin of fluorescence intermittency in reduced graphene oxide”, A. Ruth, M. Hayashi, P. Zapol, J. Si, M. P. McDonald, Y. V. Morozov,  M. Kuno, B. Janko, Nat. Commun. 8, 14521 (2017) DOI: 10.1038/ncomms14521, published on-line February 22, 2017

Bandgap Inhomogeneity of a PbSe Quantum Dot Ensemble from Two-Dimensional Spectroscopy and Comparison to Size Inhomogeneity from Electron Microscopy”, S. Park, D. Baranov, J. Ryu, B. Ch, A. Halder, S. Seifert, S. Vajda, D. Jonas, Nano Lett. 17, 562-571 (2017), DOI: 10.1021/acs.nanolett.6b03874.


Energies and densities of electrons confined in elliptical and ellipsoidal quantum dots” A. Halder, V. V. Kresin, J. Phys.: Condens. Matter 28, 395302, 8 pages (2016), DOI: 10.1088/0953-8984/28/39/395302. article featured in Research Highlights of the Journal.

Temperature-dependent evolution of the oxidation state of cobalt and platinum in Co1-xPtx bimetallic clusters under H2 and CO + H2 atmospheres” B. Yang, G. Khadra, J. Tuaillon-Combes, E. Tyo, M.J. Pellin, B. Reinhart, S. Seifert, X. Chen, V. Dupuis, S. Vajda, J. Phys. Chem. C 120 (38), 2149621504 (2016) ,  DOI: 10.1021/acs.jpcc.6b06483.

Shift‐and‐invert parallel spectral transformation eigensolver: Massively parallel performance for density‐functional based tight‐binding”, M. Keçeli, H. Zhang, P. Zapol, D.A. Dixon, A.F. Wagner, J. Comp.Chem. 37 (4), 448-459 (2016). DOI: 10.1002/jcc.24254.

Superoxide (electro)chemistry on well-defined surfaces in organic environments”, B. Genorio, J. S. Jirkovský,  R. S. Assary, J. G. Connell, D. Strmcnik, C. E. Diesendruck,  V. R. Stamenkovic, J. S. Moore, L.  A. Curtiss, and N. M. Markovic, J. Phys. Chem. C 120, 15909-15914 (2016), DOI: 10.1021/acs.jpcc.5b12230.

Water Oxidation by Size Selected Co27 Clusters Supported on Fe2O3”, M. J. Pellin, S. C. Riha, E. C. Tyo, G. Kwon, J. A. Libera, J. W. Elam, S. Seifert, S. Lee, and S. Vajda ChemSusChem, 9, 3005-3011 (2016). DOI: 10.1002/cssc.201600982.

Improved precision and accuracy in quantifying plutonium isotope ratios by RIMS”, B. H. Isselhardt, M. R. Savina, A. Kucher, S. D. Gates, K. B. Knight, I. Hutcheon, J.  Radioanal. Nucl. Chem. 307, 2487-2494 (2016), DOI: 10.1007/s10967-015-4393-x.

Rate equation model of laser induced bias in uranium isotope ratios measured by resonance ionization mass spectrometry”, B. H. Isselhardt, S. G.Prussin, M. R. Savina, D. G. Willingham, K. B. Knight, I. Hutcheon, J. Anal. At. Spectrom. 31, 666-678 (2016), DOI: 10.1039/c5ja00249d.

Electrochemical Behaviour of Naked Sub-Nanometre Sized Copper Clusters and Effect of CO2”, R. Passalacqua, S. Parathoner, G. Centi, A. Halder, E. C. Tyo, B. Yang, S. Seifert  and S. Vajda,  Catal. Sci.Technol. 6, 6977-6985 (2016), DOI: 10.1039/c6cy00942e, invited article.

Transition metal dichalcogenides  as highly active catalysts for carbon dioxide reduction”, M.  Asadi, K. Kim, C. Liu, A. V. Addepalli, P. Abbasi, P. Yasaei, P. Phillips, A. Behranginia, J. M. Cerrato, R. Haasch, P. Zapol, B. Kumar, R. F. Klie, J. Abiade, L. A. Curtiss, A. Salehi-Khojin, Science 353, 467-470 (2016), DOI: 10.1126/science.aaf4767.

Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces”, G. Barcaro, L. Sementa, F. Ribeiro Negreiros, I. O. Thomas, S. Vajda, A. Fortunelli, In Oxide Materials at the Two-dimensional Limit”, Springer Series of Materials Science, Springer International Publishing, Eds: F. P. Netzer and A. Fortunelli, Chapter 2, pp. 39-90 (2016) DOI 10.1007/978-3-319-28332-6-2, invited chapter.

Metal-induced rapid transformation of diamond into single and multilayer graphene on wafer scale”, D. Berman, S. A. Deshmukh, B.Narayanan, Skrs Sankaranarayanan, Z. Yan, A. A. Balandin, A. V. Zinovev, D. Rosenmann, A. V. Sumant, Nat. Commun. 7, 12099 (2016), DOI: 10.1038/ncomms12099.

Editorial: Nanocatalysis”, A. Fortunelli and  S. Vajda, Catal. Sci.Technol. 6, 6763-6765 (2016), DOI: 10.1039/c6cy90085b, invited article & journal  front cover.

In Situ Study of the Electronic Structure of Atomic Layer Deposited Oxide Ultrathin Films upon Oxygen Adsorption Using Ambient Pressure XPS”,B.H. Mao, E. Crumlin, M. J. Pellin, E. C. Tyo, S. Vajda, Y. Li, S.-D. Wang, and Zhi Liu, Catal. Sci.Technol. 6, 67786783 (2016), DOI: 10.1039/c6cy00575f, invited article.

Cathode Based on Molybdenum Disulfide Nanoflakes for Lithium–Oxygen Batteries”, M. Asadi, B. Kumar, C. Liu, P. Phillips, P. Yasaei, A. Behranginia, P. Zapol, R. F. Klie, L. A. Curtiss, A. Salehi-Khojin, ACS Nano 10, 21672175 (2016), DOI: 10.1021/acsnano.5b06672.

High-mass heterogeneous cluster formation by ion bombardment of the ternary alloy Au7Cu5Al4,” A. V. Zinovev, B. V. King, I. V. Veryovkin, M. J. Pellin, J. Vac. Sci, Technol. B, 34, 03H108 (2016), DOI: 10.1116/1.4941140.


Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces: Aberration-Corrected STEM Imaging and Ab Initio Calculations,” C. W. Han, H. Iddir, A. Uzun, L. A. Curtiss, N. D. Browning, B. C. Gates, and V. Ortalan,  J. Phys. Chem. Lett. 6, 46754679 (2015), DOI: 10.1021/acs.jpclett.5b01884.

Carbon Dioxide Conversion to Methanol over Size-selected Cu4 Clusters at Low Pressures,” C. Liu, B. Yang, E. Tyo, S. Seifert, J. E. Ernst, B. von Issendorff, P. Zapol, S. Vajda and L. A. Curtiss, J. Am. Chem. Soc. 137, 86768679 (2015), DOI: 10.1021/jacs.5b03668.

Direct Observation of Photoinduced Charge Separation in Ruthenium Complex / Ni(OH)2 Nanoparticle Hybrid”, Y. Tang, B. Pattengale, J. Ludwig, A. Atifi, A. V. Zinovev, B. Dong, Q. Y. Kong, X. B. Zuo, X. Y. Zhang, J. Huang, Sci. Rep. 518505 (2015), DOI: 10.1038/srep18505.

Water as promoter and catalyst in dioxygen electrochemistry at aqueous and organic electrified interfaces”, J. S. Jirkovský, R. Subbaraman, D. Strmcnik, K. L. Harrison, C. E. Diesendruck, R. Assary,  O. Frank , L. Kobr, G. K. H. Wiberg, B. Genorio, V. R. Stamenkovic, L. A. Curtiss, J. S. Moore, K. R. Zavadil, and N. M. Markovic, ACS Catal. 5, 66006607 (2015),  DOI: 10.1021/acscatal.5b01779.

Highly Efficient Hydrogen Evolution Reaction Using Crystalline Layered Three-Dimensional Molybdenum Disulfides Grown on Graphene Film”,  A. Behranginia ; M. Asadi ; C. Liu ; P. Yasaei ; B. Kumar ; P. Phillips ; T. Foroozan ; J. C. Waranius ; K. Kim ; J. Abiade ; R. F. Klie ; L. A. Curtiss ; A. Salehi-Khojin, Chem.Mater., 28, 549-555 (2015), DOI: 10.1021/acs.chemmater.5b03997.

Pronounced Size Dependence in Structural and Morphological Transitions of Gas-Phase Produced and Partially Oxidized Co Nanoparticles under Catalytic Reaction Conditions,” S. Bartling, C. Yin, I. Barke, K. Oldenburg, H. Hartmann, V. von Oeynhausen, M.-. Pohl, K. Houben, E. C. Tyo, S. Seifert, P. Lievens, K.-H. Meiwes-Broer and S. Vajda, ACS Nano 9, 59845998, (2015), DOI: 10.1021/acsnano.5b00791.

Fischer−Tropsch Synthesis at a Low Pressure on Subnanometer Cobalt Oxide Clusters: The Effect of Cluster Size and Support on Activity and Selectivity” S. Lee, B. Lee, S. Seifert, R.E. Winans and S. Vajda, J. Phys. Chem. C 119, 1121011216 (2015),  DOI: 10.1021/jp512157d, invited article.

Nanoscale Friction Properties of Graphene and Graphene Oxide”, D. Berman, A. Erdemir, A. V. Zinovev, A. V. Sumant, Diamond Relat. Mater. 54, 91-96 (2015), DOI: 10.1016/j.diamond.2014.10.012.

Correlated Strontium And Barium Isotopic Compositions Of Acid-Cleaned Single Mainstream Silicon Carbides From Murchison”, N. Liu, M. R. Savina, R. Gallino, A. M. Davis, S. Bisterzo, F. Gyngard, F. Kappeler, S. Cristallo, N. Dauphas, M. J. Pellin, I. Dillmann, Astrophys. J. 803, Article Number: 12, 23 pages (2015), DOI: 10.1088/0004-637x/803/1/12.

Catalysis by Clusters with Precise Number of Atoms” E. C. Tyo and S. Vajda, Nat. Nano. 10, 577-588 (2015), DOI:10.1038/nnano.2015.140, invited review.

Understanding and mitigating some of the key factors that limit non-aqueous lithium-air battery performance”, J. Lu, K. C. Lau, Y.-K. Sun, L. A Curtiss and K. Amine, J. Electrochem. Soc. 162, A1-A8 (2015), DOI: 10.1149/2.0061514jes.

Catalysis Applications of Size-selected Cluster Deposition” S. Vajda and M.G. White, ACS Catal. 5, 7152-7176 (2015) DOI:10.1021/acscatal.5b01816, invited perspective.


Effect of the Size-Selective Silver Clusters on Li2O2 Morphology in Lithium- Oxygen Batteries”, J. Lu,  L. Cheng, K.C. Lau, E. C. Tyo,  X. Luo, J. Wen, D. Miller, R. Assary, H.H. Wang, P. Redfern, H. Wu, J.B. Park, Y.K. Sun, S. Vajda, K. Amine, L. A. Curtiss, Nat. Commun. 5, 4895 (2014), DOI:10.1038/ncomms5895.

Combination of imaging mass spectrometry and electron microscopy for quasi nondestructive surface analysis”, S. V. Baryshev, A. V. Zinovev, C. E. Tripa, I. V. Veryovkin, Nucl. Instrum. Meth.  B. 332, 364, (2014) DOI: 10.1016/j.nimb.2014.02.097.

TOF SIMS characterization of SEI layer on battery electrodes”, I. V. Veryovkin, C. E. Tripa, A. V. Zinovev, S. V. Baryshev, Y. Li, D. P. Abraham, Nucl. Instrum. Meth.  B 332, 368, (2014) DOI: dx​.doi​.org/​10​.​1016​/​j​.​n​i​m​b​.​2014​.​02.098.

Atomically Precise (Catalytic) Particles Synthesized by a Novel Cluster Deposition Instrument“ C. Yin, E. C. Tyo, K. Kuchta, B. von Issendorff, and S. Vajda, J. Chem. Phys. 140, 174201-1-7 (2014)

Computational studies of electrochemical CO2 reduction on subnanometer transition metal clusters”, C. Liu,   H. He,   P. Zapol and L. A. Curtiss, Phys. Chem. Chem. Phys. 16, 26584-26599 (2014). DOI10.1039/C4CP02690J, invited article.

Support and Oxidation Effects on Subnanometer Palladium Nanoparticles”, C. J. Heard, S. Vajda, R. L. Johnston, J Phys. Chem. C 118, 3581-3589 (2014), DOI: 10.1021/jp41101

PdnAg(4-n) and PdnPt(4-n) clusters on MgO (100): A density functional surface genetic algorithm investigation”, C. J. Heard,_ S. Heiles, S. Vajda and R. L. Johnston, Nanoscale 6, 1177711788 (2014), DOI: 10.1039/C4NR03363A.

Electrocatalytic activity of surface oxides on platinum nanofacets and surfaces”, V. Komanicky, D.C. Hennessy, H. Iddir, ; P. Zapol,; H. You,  Electrochim. Acta 109, 440-446 (2013) DOI: 10.1016/j.electacta.2013.07.098.

Size-Selected Clusters and Particles: From Physical Chemistry and Chemical Physics to Catalysis”, J. A. Van Bokhoven and S. Vajda, Phys. Chem. Chem. Phys. 16, 26418-26420 (2014), DOI: 10.1039/c4cp90163k.

A near ambient pressure XPS study of silver clusters on Al2O3 and TiO2 ultrathin film supports”, B. H. Mao, R. Chang, L. Shi, Q. Q. Zhuo, S. Rani, X. S. Liu, E. C. Tyo, S. Vajda, S. D. Wang, and Z. Liu, Phys. Chem. Chem. Phys. 16, 26645-26652 (2014), DOI: 10.1039/c4cp02325k, invited article.

Barium Isotopic Composition Of Mainstream Silicon Carbides From Murchison: Constraints For S-Process Nucleosynthesis In Asymptotic Giant Branch Stars” , N. Liu, M. R. Savina, A. Davis, R. Gallino; O. Straniero, F. Gyngard; M. J. Pellin; D. G. Willingham, N. Dauphas, M. Pignatari, S. Bisterzo, S. Cristallo, F. Herwig, Astrophys. J. 786, Article Number: 66, 20 pages (2014) DOI: 10.1088/0004-637X/786/1/66.

Atom-probe Analyses of Nanodiamonds from Allende”, P. R. Heck, F. J. Stadermann, D. Isheim, O. Auciello, T. L. Daulton, A. M. Davis, J. W. Elam, C. Floss, J. Hiller, D. J. Larson; J. B. Lewis, A. Mane, M. J. Pellin, M. R. Savina, D. N. Seidman; T. Stephan, Meteorit. Planet. Sci. 49 453-467 (2014) DOI: 10.1111/maps.

The Impact of Updated Zr Neutron-Capture Cross Sections and New Asymptotic Giant Branch Models on Our Understanding of The S Process and the Origin of Stardust”,  M. Lugaro, G. Tagliente, A. I. Karakas, P. M. Milazzo, F. Kappeler, A. M. Davis, M. R. Savina, Astrophys. J. 780  Article Number: 95, 14 pages  (2014), DOI: 10.1088/0004-637X/780/1/95 .

Physical Fabrication of Nanostructured Heterogeneous Catalysts”   C. Yin, E. C. Tyo and S. Vajda Chapter 3 in Heterogeneous Catalysis at the Nanoscale for Energy Applications”, Eds. F. Tao, W. Schneider, and P. Kamat, Wiley-VCH, ISBN 0470952601, ISBN 978-0470952603 (2014), invited chapter.

Size and Support Dependent Evolution of the Oxidation State and Structure  by Oxidation of Subnanometer Cobalt Clusters”, C. Yin, F. Zheng, S. Lee, J. Guo,  W.C. Wang, G. Kwon, V. Vajda, H. Wang, B. Lee, J. DeBartolo, S. Seifert, R. E. Winans, and S. Vajda, J. Phys. Chem. A 118, 84778484 (2014), DOI: dx​.doi​.org/​10​.​1021​/​j​p​501817u. 

Explicit expressions for totally symmetric spherical functions and symmetry-dependent properties of multipoles”, B. Zapol, P. Zapol, P.  Roy. Soc. A-Math. Phys. 470  20140435, 17 pages (2014) DOI: 10.1098/rspa.2014.0435.