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X-Ray Spectroscopy for the Characterization of Molecules and Materials


X-Ray Spectroscopy for the Characterization of Molecules and Materials


Academic year 2023/2024

Course ID
Elisa Borfecchia (Lecturer)
Degree course
Materials Science [0208M21]
Materials Science [0202M21]
1st year, 2nd year
Teaching period
First semester
Course disciplinary sector (SSD)
CHIM/02 - physical chemistry
Class Lecture + Lab Practicals
Type of examination

Sommario del corso


Course objectives

The course aims at providing an overview on the potential of X-ray spectroscopy to characterize molecular species, materials and nanomaterials, together with the theoretical basis and the experimental know-how required to successfully apply such methods to multi-disciplinary research problems. The course will focus on X-ray absorption and emission methods in both the hard and soft X-ray domain, with an emphasis on their applications in chemistry, material science, and nanoscience. Through a final "hands-on" training, the course will also provide knowledge and skills about synchrotron large-scale-facility-based research and data pre-treatment and analysis/interpretation.

L'obiettivo del corso è di fornire una panoramica sulle potenzialità della spettroscopia a raggi X per la caratterizzazione di specie molecolari e materiali (eventualmente nanostrutturati) e sviluppare congiuntamente le basi teoriche e le competenze sperimentali necessarie per applicare tali metodi di analisi a problemi di ricerca di natura multi-disciplinare. Il corso sarà focalizzato sulle spettroscopie di assorbimento ed emissione, nei range energetici dei raggi X duri e morbidi, in particolare per applicazioni in chimica, scienza dei materiali e nanotecnologia. Attraverso un training pratico, il corso intende anche fornire conoscenze e competenze rispetto trattamento dati ed analisi di base per le spettroscopie discusse e le modalità di accesso alle facility internazionali di luce di sincrotrone ove tali medodi vengono applicati.


Results of learning outcomes

  • Strengthening of basic notions about: physical basis of radiation-matter interaction and their implementation in photon-in spectroscopies; X-ray sources and of the properties of the produced X-rays, related characterization opportunities.
  • Acquisition of theoretical and experimental knowledge required to apply and interpret X-ray absorption and emission spectroscopies to determine structural and electronic properties of molecular species and materials.
  • Critical understanding of the differences and complementarities between hard and soft X-ray spectroscopy
  • Acquisition of knowledge and know-how about: pre-treatment and basic analysis of XAS data; designing, proposing and performing experiments at large scale facilities


  • Brief review about: (i) Interaction between radiation and matter and its use in the characterization of materials: Transmission, scattering, absorption; excitation and de-excitation processes; overview on photon-in spectroscopies, focusing on the X-ray spectral domain. (ii) X-ray sources, from X-ray tubes to synchrotrons and XFELs: how X-ray photons are produced, their key properties and implications for the characterization of materials.
  • X-ray Absorption spectroscopy (XAS) in the hard X-ray domain: basic principles, experimental requirements, setups, and detection schemes; XANES and EXAFS regions: theoretical background and accessible information.
  • Soft X‐Ray Absorption Spectroscopy (NEXAFS): General theoretical and experimental/sample environment considerations in comparison with hard X-ray methods; electronical/chemical sensitivity of K-edge spectra of light elements (C, N, O) and L-edge spectra of transition metals; polarization-dependent NEXAFS, experimental setups and state-of-the-art approaches to bridge the pressure gap.
  • X-ray Emission spectroscopy (XES): Basic theory of XES; chemical sensitivity of core-to-core and valence-to-core transitions to metal centers an their ligand environment; high-energy resolution XANES and resonant XES; experimental setups: source, spectrometers, detectors.
  • Time-resolved X-ray spectroscopy on different time-scales: Quick-EXAFS and energy dispersive EXAFS; Ultrafast XAS and XES using the laser-pump X-ray probe scheme.
  • Space-resolved X-ray spectroscopy: introduction to X-ray focusing optics; micro(nano)-spectroscopy & spectro-micro(nano)scopy approaches in the hard and soft X-ray domains.
  • Selected case studies about the application of X-ray spectroscopy: metal ions in porous frameworks.
  • Laboratory - “Hands-on" training on: (i) Optimizing samples for XAS and assessing the best XAS detection mode; (ii) Basic data treatment and interpretation of XAS data using ATHENA; (iii) XANES Linear Combination Fit (LCF) analysis with ATHENA; (iv) EXAFS fitting using ARTEMIS.

Course delivery

The course (frontal lessons, 3 CFU) and the “hand-on” training modules (1 CFU) will be given in English.



Learning assessment methods

The final examination will consist in an oral exam, organized as follows:

  • Presentation (15/20 min, 10/15 slides) about one topic covered in (or relevant to) the course selected by the student (e.g., an X-ray spectroscopy technique, or a specific implementation of a technique, a research case-study/application field using X-ray spectroscopy, …)
    Starting from the topic presented, the student should be ready to address a general question about the topics covered in the lessons.
  • A digital laboratory logbook (.pdf file) reporting the activity carried out during the laboratory part of the course, has to be sent by e-mail to the professor 1 week before the exam date, at latest.
  • The evaluation of the logbook (A, B, C marks) will represent a “bonus” with respect to the mark (X/30) obtained in the oral exam (A: + 2/30; B: + 1/30; C: + 0/30).
    Only in the case the logbook is not delivered in due time, the student will receive a penalty of -2/30 with respect to the mark obtained in the oral exam.
  • Loogbook delivery, at latest the day before the exam date, is in any case necessary condition to be admitted to the oral exam.

Support activities

The students are encouraged to contact the professor by e-mail at any time for questions on the course contents (frontal lessons and laboratory activities), advices and eventually support material about the topic selected for the exam. In case, it will be possible to schedule a “virtual appointment” (using the Webex platform).

Per ogni dubbio inerente i contenuti del corso o le attività di laboratorio, l'organizzazione dell'esame o la scelta/svolgimento dell'argomento per la presentazione di esame, si raccomanda agli studenti di contattare via e-mail il docente: all'occorrenza il docente è disponibile ad organizzare incontri di ricevimento on-line via Webex.

Suggested readings and bibliography


  • Lesson slides (sufficient to adequately prepare the exam)
  • Additional textbooks and suggested bibliography:
  • van Bokhoven, J. A.; Lamberti, C., X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications. Wiley: 2016.
  • Stöhr, J., NEXAFS Spectroscopy. Springer Berlin Heidelberg: 2013.
  • Calvin, S., XAFS for Everyone. Taylor & Francis: 2013.
  • Selected literature reviews and research papers, depending on the application case studies selected during the course also based on the feedback received by the class.



The students with special needs and disabilities may find information on the follow website:

Class scheduleV

Lessons: from 03/10/2022 to 22/12/2022

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    Last update: 29/02/2024 12:59
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