A new hole density as a stability measure for boron fullerenes
Literature Information
Serkan Polad
We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles methods. We construct our fullerene design by capping of pentagons and hexagons of B60 cages in such a way that the total number of atoms is preserved. In doing so, a new hole density definition is proposed such that each member of a fullerene group has a different hole density which depends on the capping process. Our analysis reveals that each boron fullerene set has its lowest-energy configuration around the same normalized hole density and the most stable cages are found in the fullerene groups which have a relatively large difference between the maximum and the minimum hole densities. The result is a new stability measure relating the cage geometry characterized by the hole density to the relative energy.
Recommended Journals

Drug Discovery Today

Russian Journal of General Chemistry

Journal of Natural Medicines

Russian Journal of Coordination Chemistry

Chemical Communications

Current Opinion in Solid State & Materials Science

Acta Materialia

Current Opinion in Colloid & Interface Science

Russian Journal of Organic Chemistry

Russian Journal of Bioorganic Chemistry
Related Literature
Electric-field induced half-metallic properties in an experimentally synthesized CrSBr monolayer
Hao-Tian Guo, San-Dong Guo, Yee Sin Ang
DOI: 10.1039/D3CP04133F
Covalently bonded interface in polymer/boron nitride nanosheet composite toward enhanced mechanical and thermal behaviour
Ankur Chaurasia, Kaushlendra Kumar, S. P. Harsha, Avinash Parashar
DOI: 10.1039/D3CP04497A
Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds; DFT calculations for soft chemical ionisation mass spectrometry
Anatolii Spesyvyi, Patrik Španěl
DOI: 10.1039/D3CP03604A
Identifying the acidic or basic behavior of surface water: a QM/MM-MD study
Md Al Mamunur Rashid, Mofizur Rahman, Thamina Acter, Nizam Uddin
DOI: 10.1039/D3CP02080K
Use of bound state methods to calculate partial and total widths of shape resonances
Michael F. Falcetta, Mark C. Fair, Stephen R. Slimak, Kenneth D. Jordan, Thomas Sommerfeld
DOI: 10.1039/D3CP04154A
Defect properties and solution energies of dopants in NASICON-type LiGe2(PO4)3 solid electrolyte: a first-principles study
DOI: 10.1039/D3CP02165C
Investigating cooperative effects in small cobalt and cobalt–nickel alloy clusters with attached ethanol
Markus Becherer, Daniel Bellaire, Paulina Martínez-Rodríguez, Markus Gerhards
DOI: 10.1039/D3CP02448B
Thermal and electrical transport properties of two-dimensional Dirac graphenylene: a first-principles study
Changhong Zhang, Chengyi Hou, Yi Lu, Le Zhao, Haorong Wu, Hongyuan Song, Ju Rong, Lan Yu, Xiaohua Yu
DOI: 10.1039/D3CP04512A
Energetics of high temperature degradation of fentanyl into primary and secondary products
Bharat Poudel, Haley L. Monteith, Jason P. Sammon, Joshua J. Whiting, Matthew W. Moorman, Juan M. Vanegas, Susan B. Rempe
DOI: 10.1039/D3CP03068G
Protein charge transfer far from equilibrium: a theoretical perspective
Mike Castellano, Christoph Kaspar, Michael Thoss, Thorsten Koslowski
DOI: 10.1039/D3CP03847E
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure 1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure](https://static.chemtradehub.com/structs/123/1234616-39-7-1344.webp)

![trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure trans-2-{[(Tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid structure](https://static.chemtradehub.com/structs/951/951173-25-4-27cd.webp)

