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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

1873-3557

Svazek periodika

254

Číslo periodika v rámci svazku

JUN 2021

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

119593

Kód UT WoS článku

000639679500011

EID výsledku v databázi Scopus

2-s2.0-85102237956