Vibrational spectra of La@C<inf>60</inf> and Ce@C<inf>60</inf> endohedral fullerenes: Influence of spin state multiplicity

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00541430" target="_blank" >RIV/61388955:_____/21:00541430 - isvavai.cz</a>

Result on the web

<a href="http://hdl.handle.net/11104/0318990" target="_blank" >http://hdl.handle.net/11104/0318990</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2021.119593" target="_blank" >10.1016/j.saa.2021.119593</a>

Result language

angličtina

Original language name

Vibrational spectra of La@C<inf>60</inf> and Ce@C<inf>60</inf> endohedral fullerenes: Influence of spin state multiplicity

Original language description

Endohedral fullerenes with paramagnetic encapsulated atoms are new magnetic materials of interest for numerous applications from medicine to quantum computers. An important phenomenon with endohedral fullerenes is the appearance of new vibrational frequencies not associated with empty fullerenes. The vibrational spectra of the lanthanide endohedral fullerenes La@C60 and Ce@C60 in various spin states are calculated using the density functional method. Most of the spectral lines lie in the 300–1600 cm-1 range, and their intensities change dramatically depending on the molecule's symmetry and spin state, which are determined by the encapsulated lanthanide atom. The average frequency shift of the carbon cage vibrations caused by spin transition is only 5 cm-1. The calculated frequencies of the coupled “metal–carbon cage” vibrations of the lanthanide endohedral fullerenes La@C60 and Ce@C60 in various spin states lie in the 10–170 cm-1 range. The computational results for both the frequencies and intensities of the metal–cage modes depend considerably on the spin state. The changes in these vibrational modes are due to the changes in the molecular symmetry and the metal–carbon bond lengths. Such dependence can be used as a basis for controlling the spin state of metallofullerenes by measuring the vibration frequencies in the far-infrared zone, which could be important for nanoelectronics and quantum informatics.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

1873-3557

Volume of the periodical

254

Issue of the periodical within the volume

JUN 2021

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

119593

UT code for WoS article

000639679500011

EID of the result in the Scopus database

2-s2.0-85102237956