The role of ellipticity on the preferential binding site of Ce and La in C78-D3h--a density functional theory study

Nanoscale
K Muthukumar, J A Larsson

Abstract

Endohedral metallofullerenes that encapsulate one or several atoms, or a cluster of atoms have molecular properties making them useful both in technology and in bio-medical applications. Some fullerenes are found to have two metal atoms incarcerated and it has been recently found that two Ce atoms are incorporated into the C(78)-D(3h) (78 : 5) cage. In this study, we report calculations on the structural and electronic properties of Ce(2)@C(78) using density functional theory (DFT). While Ce(2)@C(80)-I(h) (D(3d)) and La(2)@C(80)-I(h) (D(2h)) have different ground state structures, we have found that Ce(2)@C(78) has a D(3h) ground state structure just as La(2)@C(78). The encapsulated Ce atoms bind strongly to the C(78)-D(3h) cage with a binding energy (BE) of 5.925 eV but not as strong as in Ce@C(82)-C(2v) nor in Ce(2)@C(80)-I(h). The elliptical nature of the cage plays a crucial role and accommodates the two Ce atoms at opposite ends of the C(3) axis with a maximized inter atomic distance (4.078 A). This means that the effect of the additional f-electron repulsion in M(2)@C(78) with M = Ce compared to M = La, is less pronounced than in Ce(2)@C(80) compared to La(2)@C(80). We compare the results to the elliptical M(2)@C(72) (#10...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 29, 1996·Physical Review Letters·W Andreoni, A Curioni
Jun 26, 2003·Journal of the American Chemical Society·Haruhito KatoHisanori Shinohara
Jun 4, 2004·Journal of the American Chemical Society·Yutaka MaedaKazunori Yamamoto
Jul 30, 2004·Journal of the American Chemical Society·Baopeng CaoKazunori Yamamoto
Jun 28, 2005·Angewandte Chemie·Bao-Yun SunHisanori Shinohara
Feb 2, 2006·Journal of the American Chemical Society·Michio YamadaKarl M Kadish
Feb 10, 2006·The Journal of Physical Chemistry. a·Zdenek SlaninaShigeru Nagase
Jan 5, 2007·The Journal of Physical Chemistry. a·Peng JinQingfeng Hou
Jan 9, 2008·Journal of the American Chemical Society·Michio YamadaShigeru Nagase
Jan 17, 2008·The Journal of Physical Chemistry. a·K Muthukumar, J A Larsson
Jan 23, 2008·Chemical Communications : Chem Comm·Michio YamadaShigeru Nagase
Jul 17, 2009·Journal of the American Chemical Society·Hidefumi NikawaShigeru Nagase

❮ Previous
Next ❯

Citations

May 3, 2013·Chemical Reviews·Alexey A PopovLothar Dunsch

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.