Fluorinated derivatives of sp2 graphene allotropes: Structure, stability, and electronic properties

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

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Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes

Chemosphere ◽

10.1016/j.chemosphere.2015.04.073 ◽

2015 ◽

Vol 135 ◽

pp. 319-324 ◽

Cited By ~ 3

Author(s):

Bojana D. Ostojić ◽

Dragana S. Đorđević

Keyword(s):

Electronic Properties ◽

Mutagenic Activity ◽

Environmental Pollutants ◽

Nitro Derivatives ◽

Derivatives Of

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Hydroxamic acid and fluorinated derivatives of valproic acid: Anticonvulsant activity, neurotoxicity and teratogenicity

Neurotoxicology and Teratology ◽

10.1016/j.ntt.2008.03.060 ◽

2008 ◽

Vol 30 (5) ◽

pp. 390-394 ◽

Cited By ~ 10

Author(s):

Ute Gravemann ◽

Jutta Volland ◽

Heinz Nau

Keyword(s):

Valproic Acid ◽

Anticonvulsant Activity ◽

Hydroxamic Acid ◽

Fluorinated Derivatives ◽

Derivatives Of

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Versatile Fluorinated Derivatives of Triphenylamine as Hole-Transporters and Blue-Violet Emitters in Organic Light-Emitting Devices

The Journal of Physical Chemistry C ◽

10.1021/jp3028929 ◽

2012 ◽

Vol 116 (38) ◽

pp. 20504-20512 ◽

Cited By ~ 40

Author(s):

Zhanfeng Li ◽

Zhaoxin Wu ◽

Wen Fu ◽

Peng Liu ◽

Bo Jiao ◽

...

Keyword(s):

Light Emitting ◽

Light Emitting Devices ◽

Organic Light ◽

Organic Light Emitting Devices ◽

Fluorinated Derivatives ◽

Derivatives Of

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ChemInform Abstract: Two Isosteric Fluorinated Derivatives of the Powerful Glucosidase Inhibitors, 1-Deoxynojirimycin and 2,5-Dideoxy-2,5-imino-D-mannitol: Syntheses and Glycosidase-Inhibitory Activities of 1,2,5-Trideoxy-2- fluoro-1,5-imino-D-glucitol an

ChemInform ◽

10.1002/chin.199740249 ◽

2010 ◽

Vol 28 (40) ◽

pp. no-no

Author(s):

S. M. ANDERSEN ◽

M. EBNER ◽

C. W. EKHART ◽

G. GRADNIG ◽

G. LEGLER ◽

...

Keyword(s):

Glucosidase Inhibitors ◽

Inhibitory Activities ◽

Fluorinated Derivatives ◽

Derivatives Of

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Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study

Intermetallics ◽

10.1016/j.intermet.2017.10.014 ◽

2018 ◽

Vol 93 ◽

pp. 329-337 ◽

Cited By ~ 11

Author(s):

Xingzhi Pang ◽

Wenchao Yang ◽

Jianbing Yang ◽

Mingjun Pang ◽

Yongzhong Zhan

Keyword(s):

Electronic Properties ◽

Atomic Structure ◽

First Principles ◽

Structure Stability ◽

First Principles Study

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Ultrafast photoinduced charge transfer in fluorinated derivatives of DMABN

Femtochemistry and Femtobiology ◽

10.1016/b978-044451656-5/50067-0 ◽

2004 ◽

pp. 323-326

Author(s):

S. Murali ◽

P. Changenet-Barret ◽

C. Ley ◽

P. Plaza ◽

W. Rettig ◽

...

Keyword(s):

Charge Transfer ◽

Photoinduced Charge Transfer ◽

Fluorinated Derivatives ◽

Photoinduced Charge ◽

Derivatives Of

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QUANTUM CONDUCTANCE AND ELECTRONIC PROPERTIES OF LOWER DIAMONDOID MOLECULES AND DERIVATIVES

International Journal of Nanoscience ◽

10.1142/s0219581x08005183 ◽

2008 ◽

Vol 07 (01) ◽

pp. 63-72 ◽

Cited By ~ 19

Author(s):

YONG XUE ◽

G. ALI MANSOORI

Keyword(s):

Electronic Properties ◽

Single Molecule ◽

Building Blocks ◽

Sodium Ion ◽

Hydrogen Ion ◽

Ab Initio Method ◽

Quantum Conductance ◽

Molecular Building Blocks ◽

Probe System ◽

Derivatives Of

Diamondoids and their derivatives have found major applications as templates and as molecular building blocks in nanotechnology. An ab initio method we calculated the quantum conductance and the essential electronic properties of two lower diamondoids (adamantane and diamantane) and three of their important derivatives (amantadine, memantine and rimantadine). We also studies two artificial molecules that are built by substituting one hydrogen ion with one sodium ion in both adamantane and diamantane molecules. Most of our results are based on an infinite Au two-probe system constructed by ATK and VNL software, which comprise TRANSTA-C package. By changing various system structures and molecule orientations in linear Au and 2 × 2 Au probe systems, we found that although the conductance of adamantane and diamantane are very small, the derivatives of the lower diamondoids have considerable conductance at specific orientations and also showed interesting electronic properties. The quantum conductance of such molecules will change significantly by changing the orientations of the molecules, which approves that residues like nitrogen and sodium atoms have great effects on the conductance and electronic properties of single molecule. There are obvious peaks near Fermi energy in the transmission spectrums of artificial molecules, indicating the plateaus in I–V characteristics of such molecules.

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