Stable axially symmetric atomic impurity in an fcc solid - Ba in rare gases

Nadezhda N. Kleshchina, Inna S. Kalinina, Iosif V. Leibin, Dmitry S. Bezrukov, Alexei A. Buchachenko

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Closed-shell metal atoms in rare gas solids tend to occupy highly symmetric polyhedral crystal sites, as follows from the generic triplet Jahn-Teller splitting of the S → P excitation bands and complies with the isotropic nature of the dispersion forces. Atypical 2 + 1 Jahn-Teller splitting inherent to axially symmetric sites observed recently for Ba atoms has been therefore interpreted as the defect accommodation. By modeling the structure, stability, and spectra of the Ba atom in the face-centered cubic rare gas crystals, we identify thermodynamically stable crystal site of axial C3v symmetry that explains experimental observations. We also demonstrate the dramatic effect of the interaction anisotropy on the trapping site structure and stability for an excited P-state atom. Our results provide strong evidence for stable axially symmetric accommodation of isotropic impurity in a close-packed lattice.

Original languageEnglish
Article number121104
JournalJournal of Chemical Physics
Volume151
Issue number12
DOIs
Publication statusPublished - 28 Sep 2019

Fingerprint

Dive into the research topics of 'Stable axially symmetric atomic impurity in an fcc solid - Ba in rare gases'. Together they form a unique fingerprint.

Cite this