Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/0607535

Molecular dynamics simulations of noble gas release from endohedral fullerene clusters

M. K. Balasubramanya·M. W. Roth·P. D. Tilton·B. A. Suchy
View original source ↗Read source document ↗Export metadata ↓

Abstract

We report the results of molecular dynamics simulations of the release of five species of noble gas atoms trapped inside a small cluster of fullerenes in the temperature range 4000K < T < 5000K. We find that larger noble gas atoms are generally released at a slower rate and that helium is released considerably more rapidly than any of the other noble gases. The differing release rates are due not only to the differences in the size and mass of a given endohedral species but also because larger trapped atoms tend to stabilize the fullerene cage against thermal fluctuations. Unlike with the case of atoms entering fullerenes, we find that any atom escaping from the cage results in a window which does not close. Escape rate constants are reported and comparisons with experiment are discussed.

Explore related subjects

cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

M. K. Balasubramanya, M. W. Roth, P. D. Tilton, B. A. Suchy. 2006-07-20. Molecular dynamics simulations of noble gas release from endohedral fullerene clusters. https://arxiv.org/abs/cond-mat/0607535

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction

Metal-organic frameworks (MOFs) are promising materials for applications such as direct air capture, where performance depends on how adsorbates bind within the framework. Accurately predicting MOF-adsorbate configurations is therefore important for screening candidate materials. However, traditional approaches are computationally expensive and require a known host structure, while existing generative models rely on rigid-body assumptions and do not explicitly model adsorbates. We introduce AtomMOF, a scalable all-atom flow-matching model that jointly predicts MOF-adsorbate structures from discrete building blocks and adsorbates. Built on a Diffusion Transformer with a building block-based pairwise attention bias, AtomMOF operates in an unconstrained all-atom space and exhibits clear scaling behavior. To improve the structural validity of flexible all-atom models, we also propose Feynman-Kac (FK) steering with machine-learned interatomic potentials (MLIPs). On the BW dataset, AtomMOF achieves a 85.61% relative increase in match rate and a 34.32% relative reduction in RMSD compared with prior work. MLIP-guided steering further improves validity by 28.7% and reduces formation energy error by 86.5%. On ODAC25, AtomMOF generates adsorption configurations faster than GCMC and, when combined with MLIP relaxation, identifies lower-energy configurations than those in the reference dataset.

cond-mat.mtrl-sci↗
arXiv2026

Surface-Dominated Anomalous Hall Effect in Altermagnetic MnTe Films

Altermagnets have recently emerged as a new class of magnetic materials that combine compensated magnetic order with spin-split electronic band structures. In this work, we employ molecular beam epitaxy to grow MnTe thin films with controlled thickness on InP(111)A substrates. Using angle-resolved photoemission spectroscopy, we observe a large spin splitting of $\approx 230$ meV for bulk bands well below the Fermi level and identify surface states that cross the Fermi level. Electrical transport measurements show that a robust anomalous Hall (AH) effect persists down to 2 K and an AH sign reversal occurs near 175 K. By systematically tuning film thickness, growth conditions, and interfacial structure, we demonstrate that the AH response in MnTe films originates from surface states rather than bulk bands. Our first-principles calculations reveal that this surface-dominated AH effect is imprinted by the bulk altermagnetic order and remains unchanged for terminations with opposite Mn magnetic orientations. Our results establish a unique surface transport probe of bulk altermagnetism, demonstrate interface engineering as an effective route to generate and control the AH effect in altermagnets, and provide a unified understanding of the AH response in altermagnetic MnTe films.

cond-mat.mtrl-sci↗
arXiv2026

Computational discovery of cathode materials for rechargeable aqueous zinc-ion batteries

Rechargeable aqueous zinc-ion batteries (RAZIBs) attract major interest for deployment in grid-scale energy storage due to higher safety and lower cost when compared to lithium-ion batteries. However, currently studied cathode materials suffer from capacity fade when cycling at rates appropriate for grid-scale applications ($<$ C/2). To address the present limitation on cathode material availability, more than 2000 previously synthesized oxides, chalcogenides, Prussian blue analogues, and polyanion materials were computationally screened for the discovery of highly stable RAZIB cathode materials. The structural, electrochemical, and chemical properties of the materials were respectively evaluated through an investigation of the available Zn$^{2+}$ percolation paths, the stability of the material in aqueous media under RAZIB operation conditions, and the attained transition metal oxidation state during cycling. The transition metal oxidation state and intercalating ion coordination environment were determined to govern the magnitude of the calculated Zn$^{2+}$ intercalation potential, with this finding guiding the development of batteries with high operating voltages. Additionally, the bonding character of Fe-O bonds was contrasted between olivine-FePO$_4$ and $α$-FePO$_4$. The latter was successfully synthesized but was found to be electrochemically inactive as a cathode for RAZIBs. Finally, three previously synthesized materials, but unexplored as cathodes for RAZIBs (CaFe$_5$P$_5$O$_{22}$, RbV(PO$_4$)$_2$, and Mo$_2$P$_2$O$_{11}$), were identified to have high Zn$^{2+}$ intercalation potential, electrochemical stability, theoretical gravimetric capacity, and energy density, and are proposed here for further experimental testing. Overall, the materials identified in this study present a guide for the experimental development of stable next-generation cathode materials for RAZIBs.

cond-mat.mtrl-sci↗