{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T17:08:54Z","timestamp":1784826534028,"version":"3.55.0"},"reference-count":53,"publisher":"AIP Publishing","issue":"21","license":[{"start":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T00:00:00Z","timestamp":1780531200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001700","name":"Ministry of Education, Culture, Sports, Science and Technology","doi-asserted-by":"publisher","award":["24H00042"],"award-info":[{"award-number":["24H00042"]}],"id":[{"id":"10.13039\/501100001700","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,6,7]]},"abstract":"<jats:p>X-ray absorption near-edge structure (XANES) provides element-specific insights into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains challenging due to finite-size effects and core-hole treatments. In this work, we systematically investigate how core-hole approximations and charge compensation schemes affect transition energies, energy alignment, and chemical-shift reproducibility in PBC-density functional theory-based molecular XANES calculations. Using ethane as a model system, we show that the full core-hole (FCH) approach exhibits a pronounced supercell-size dependence originating from interactions between background charge and charged molecules, with transition energies largely changed by leading-order finite-size terms. In contrast, the excited core-hole (XCH) method rapidly converges owing to its neutral final state. We further demonstrate that most finite-size effects in FCH can be removed by Makov\u2013Payne corrections based on multipole expansion of the electrostatic energy of charged supercells under PBC. Furthermore, we propose a simple Fermi-level-based energy correction (EF\/2) that provides comparable improvement using only a single supercell. Extending the analysis to an n-alkane series reveals that while intrinsic electronic-structure changes govern peak shifts for small molecules, systematic energy drifts persist in FCH for larger molecules, whereas XCH and FCH + EF\/2 remain stable. Finally, for small molecules at the C and N K-edges, XCH and FCH + EF\/2 accurately reproduce experimental chemical shifts, whereas uncorrected FCH fails. These results provide practical guidelines for reliable energy alignment and chemical-shift analysis in molecular XANES under PBC, supporting robust applications to molecular, adsorption, and interfacial systems.<\/jats:p>","DOI":"10.1063\/5.0329032","type":"journal-article","created":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T16:09:09Z","timestamp":1780589349000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Finite-size effects and energy alignment in molecular XANES under periodic boundary conditions: A systematic comparison of core-hole treatments"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9836-2223","authenticated-orcid":false,"given":"Yu","family":"Fujikata","sequence":"first","affiliation":[{"name":"Institute of Industrial Science, The University of Tokyo 1 , Tokyo 153-8505,","place":["Japan"]},{"name":"Science & Innovation Center, Mitsubishi Chemical Corporation 2 , Yokohama 227-8502,","place":["Japan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6284-9825","authenticated-orcid":false,"given":"Yasuji","family":"Muramatsu","sequence":"additional","affiliation":[{"name":"Graduate School of Engineering and Laboratory of Advanced Science and Technology for Industry (LASTI), University of Hyogo 3 , 2146 Shosha, Himeji 671-2201,","place":["Japan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3712-7307","authenticated-orcid":false,"given":"Teruyasu","family":"Mizoguchi","sequence":"additional","affiliation":[{"name":"Institute of Industrial Science, The University of Tokyo 1 , Tokyo 153-8505,","place":["Japan"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,6,4]]},"reference":[{"issue":"2","key":"2026060412090090400_c1","doi-asserted-by":"publisher","first-page":"882","DOI":"10.1021\/acs.chemrev.0c00396","article-title":"In situ\/operando electrocatalyst characterization by X-ray absorption spectroscopy","volume":"121","year":"2021","journal-title":"Chem. 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Phys."},{"issue":"1","key":"2026060412090090400_c37","doi-asserted-by":"publisher","first-page":"19280","DOI":"10.1038\/s41598-019-55793-5","article-title":"A comparison between observed and DFT calculations on structure of 5-(4-chlorophenyl)-2-amino-1,3,4-thiadiazole","volume":"9","year":"2019","journal-title":"Sci. Rep."},{"issue":"18","key":"2026060412090090400_c38","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"issue":"16","key":"2026060412090090400_c39","doi-asserted-by":"publisher","first-page":"10142","DOI":"10.1103\/physrevb.47.10142","article-title":"Car\u2013Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials","volume":"47","year":"1993","journal-title":"Phys. Rev. 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J.Hall, F.Hanke, V.Havu, X.He, J.Hekele, O.Hellman, U.Herath, J.Hermann, D.Hernang\u00f3mez-P\u00e9rez, O. T.Hofmann, J.Hoja, S.Hollweger, L.H\u00f6rmann, B.Hourahine, W. B.How, W. P.Huhn, M.H\u00fclsberg, T.Jacob, S. P.Jand, H.Jiang, E. R.Johnson, W.J\u00fcrgens, J. M.Kahk, Y.Kanai, K.Kang, P.Karpov, E.Keller, R.Kempt, D.Khan, M.Kick, B. P.Klein, J.Kloppenburg, A.Knoll, F.Knoop, F.Knuth, S. S.K\u00f6cher, J.Kockl\u00e4uner, S.Kokott, T.K\u00f6rzd\u00f6rfer, H.-H.Kowalski, P.Kratzer, P.K\u016fs, R.Laasner, B.Lang, B.Lange, M. F.Langer, A. H.Larsen, H.Lederer, S.Lehtola, M.-O.Lenz-Himmer, M.Leucke, S.Levchenko, A.Lewis, O. A.von Lilienfeld, K.Lion, W.Lipsunen, J.Lischner, Y.Litman, C.Liu, Q.-L.Liu, S.Liu, A. J.Logsdail, M.Lorke, Z.Lou, I.Mandzhieva, A.Marek, J. T.Margraf, R. J.Maurer, T.Melson, F.Merz, J.Meyer, G. S.Michelitsch, T.Mizoguchi, E.Moerman, D.Morgan, J.Morgenstein, J.Moussa, A. S.Nair, L.Nemec, H.Oberhofer, A.Otero-de-la-Roza, R. L.Panad\u00e9s-Barrueta, T.Patlolla, M.Pogodaeva, A.P\u00f6ppl, A. J. A.Price, T. A. R.Purcell, J.Quan, N.Raimbault, M.Rampp, K.Rasim, R.Redmer, X.Ren, K.Reuter, N. A.Richter, S.Ringe, P.Rinke, S. P.Rittmeyer, H. I.Rivera-Arrieta, M.Ropo, M.Rossi, V.Ruiz, N.Rybin, A.Sanfilippo, M.Scheffler, C.Scheurer, C.Schober, F.Schubert, T.Shen, C.Shepard, H.Shang, K.Shibata, A.Sobolev, R.Song, A.Soon, D. T.Speckhard, P. V.Stishenko, E.Stocco, M. N.Tahir, I.Takahara, J.Tang, Z.Tang, T.Theis, F.Theiss, A.Tkatchenko, M.Todorovi\u0107, G.Trenins, O. T.Unke, \u00c1.V\u00e1zquez-Mayagoitia, O.van Vuren, D.Waldschmidt, H.Wang, Y.Wang, J.Wieferink, J.Wilhelm, S.Woodley, J.Xu, Y.Xu, Y.Yao, Y.Yao, M.Yoon, V. W.-Z.Yu, Z.Yuan, M.Zacharias, I. Y.Zhang, M.-Y.Zhang, W.Zhang, X.Zhang, R.Zhao, S.Zhao, R.Zhou, Y.Zhou, and T.Zhu, \u201cRoadmap on advancements of the FHI-aims software package,\u201d arXiv:2505.00125 [Cond-Mat.Mtrl-Sci] (2026)."},{"issue":"5","key":"2026060412090090400_c42","doi-asserted-by":"publisher","first-page":"055028","DOI":"10.1088\/1361-651x\/ad4c82","article-title":"Crystal orbital overlap population based on all-electron ab\u00a0initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials","volume":"32","year":"2024","journal-title":"Modell. Simul. Mater. Sci. Eng."},{"issue":"1","key":"2026060412090090400_c43","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1016\/0368-2048(87)85002-8","article-title":"Carbon K-shell excitation spectra of linear and branched alkanes","volume":"42","year":"1987","journal-title":"J.\u00a0Electron Spectrosc. Relat. Phenom."},{"issue":"3","key":"2026060412090090400_c44","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1016\/0368-2048(77)85029-9","article-title":"Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5\u00a0keV electron impact","volume":"10","year":"1977","journal-title":"J.\u00a0Electron Spectrosc. Relat. Phenom."},{"issue":"4","key":"2026060412090090400_c45","doi-asserted-by":"publisher","first-page":"1683","DOI":"10.1103\/physreva.36.1683","article-title":"Absolute oscillator strengths from K-shell electron-energy-loss spectra of the fluoroethenes and 1,3-perfluorobutadiene","volume":"36","year":"1987","journal-title":"Phys. Rev. A"},{"issue":"3","key":"2026060412090090400_c46","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1021\/j100287a009","article-title":"Antibonding \u03c3* valence MOs in the inner-shell and outer-shell spectra of the fluorobenzenes","volume":"91","year":"1987","journal-title":"J.\u00a0Phys. Chem."},{"issue":"8","key":"2026060412090090400_c47","doi-asserted-by":"publisher","first-page":"2104","DOI":"10.1139\/v88-336","article-title":"The \u03c3* molecular orbitals of perfluoroalkanes as studied by inner-shell electron energy loss and electron transmission spectroscopies","volume":"66","year":"1988","journal-title":"Can. J. Chem."},{"issue":"1\u20133","key":"2026060412090090400_c48","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/s0368-2048(00)00200-0","article-title":"Inner shell excitation spectroscopy of molecules using inelastic electron scattering","volume":"112","year":"2000","journal-title":"J.\u00a0Electron Spectrosc. Relat. Phenom."},{"issue":"15","key":"2026060412090090400_c49","doi-asserted-by":"publisher","first-page":"155133","DOI":"10.1103\/physrevb.106.155133","article-title":"X-ray absorption using the projector augmented-wave method and the Bethe\u2013Salpeter equation","volume":"106","year":"2022","journal-title":"Phys. Rev. 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