Photoabsorption spectra of small fullerenes and Si-heterofullerenes

The Journal of Chemical Physics
Laura KoponenRisto M Nieminen

Abstract

We study the spectral properties of two kinds of derivatives of the carbon fullerene C(60), small fullerenes and Si-heterofullerenes, by ab initio calculations. The principal method of study is the time-dependent density-functional theory in its full time-propagation form. C(20), C(28), C(32), C(36), and C(50), the most stable small fullerenes in the range of C(20)-C(50), are found to have characteristic features in their optical absorption spectra, originating from the geometry of the molecules in question. The comparison of measured and calculated absorption spectra is found to be a useful tool in differentiating between different, almost isoenergetic ground state structure candidates of small fullerenes. Substitutionally doped fullerenes are of interest due to their enhanced chemical reactivity. It is suggested that the doping degree can be obtained by studying the absorption spectra. For example, it is observed that the spectra gradually change when doping C(60) up to C(48)Si(12) so that absorption in the visible and near infrared regions increases.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jan 15, 1991·Physical Review. B, Condensed Matter·N Troullier, J L Martins
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Feb 24, 2004·Chemistry : a European Journal·Zhongfang ChenPaul von Ragué Schleyer
Aug 5, 2004·The Journal of Chemical Physics·Rui-Hua XieJijun Zhao
Apr 20, 2005·The Journal of Chemical Physics·M Matsubara, C Massobrio
May 23, 2006·Physical Review Letters·M MatsubaraC Massobrio
Apr 14, 2007·The Journal of Physical Chemistry. a·Edyta MałolepszaStephan Irle

❮ Previous
Next ❯

Citations

Mar 26, 2009·The Journal of Chemical Physics·C J RuppR J Baierle
Nov 22, 2013·Journal of Molecular Modeling·Shu-Wei TangRong-Shun Wang
Nov 8, 2017·The Journal of Physical Chemistry. a·Sherif Abdulkader TawfikC Stampfl

❮ Previous
Next ❯

Methods Mentioned

BETA
NMR

Software Mentioned

OCTOPUS
CPMD
SIESTA

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.