Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal

2012 ◽  
Vol 137 (19) ◽  
pp. 194311 ◽  
Author(s):  
J. C. Sancho-García ◽  
Y. Olivier
Keyword(s):  
Organic Solids ◽  
Anthracene Crystal ◽  
Cohesive Energies

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

2020 ◽  
Author(s):  
Jesse Park ◽  
Brianna Collins ◽  
Lucy Darago ◽  
Tomce Runcevski ◽  
Michael Aubrey ◽  
...  
Keyword(s):  
Charge Transport ◽  
Magnetic Order ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Magnetic Ordering ◽  
Double Exchange ◽  
Itinerant Ferromagnetism ◽  
Organic Solids ◽  
Metal Organic ◽  
Organic Framework

<b>Materials that combine magnetic order with other desirable physical attributes offer to revolutionize our energy landscape. Indeed, such materials could find transformative applications in spintronics, quantum sensing, low-density magnets, and gas separations. As a result, efforts to design multifunctional magnetic materials have recently moved beyond traditional solid-state materials to metal–organic solids. Among these, metal–organic frameworks in particular bear structures that offer intrinsic porosity, vast chemical and structural programmability, and tunability of electronic properties. Nevertheless, magnetic order within metal–organic frameworks has generally been limited to low temperatures, owing largely to challenges in creating strong magnetic exchange in extended metal–organic solids. Here, we employ the phenomenon of itinerant ferromagnetism to realize magnetic ordering at <i>T</i><sub>C</sub> = 225 K in a mixed-valence chromium(II/III) triazolate compound, representing the highest ferromagnetic ordering temperature yet observed in a metal–organic framework. The itinerant ferromagnetism is shown to proceed via a double-exchange mechanism, the first such observation in any metal–organic material. Critically, this mechanism results in variable-temperature conductivity with barrierless charge transport below <i>T</i><sub>C</sub> and a large negative magnetoresistance of 23% at 5 K. These observations suggest applications for double-exchange-based coordination solids in the emergent fields of magnetoelectrics and spintronics. Taken together, the insights gleaned from these results are expected to provide a blueprint for the design and synthesis of porous materials with synergistic high-temperature magnetic and charge transport properties. </b>

Electrochemistry at anthracene crystal/aqueous nitrite, nitrate solution interface

1988 ◽  
Vol 92 (9) ◽  
pp. 2506-2511
Author(s):  
Baldwin Leong ◽  
Martin Pope ◽  
Joseph Steigman
Keyword(s):  
Nitrate Solution ◽  
Solution Interface ◽  
Anthracene Crystal ◽  
Nitrite Nitrate

Template-Guided Organization of Chromonic Liquid Crystals into Micropatterned Anisotropic Organic Solids.

ChemInform ◽  
2006 ◽  
Vol 37 (20) ◽  
Author(s):  
Suk-Wah Tam-Chang ◽  
Jennifer Helbley ◽  
Travis D. Carson ◽  
Wonewoo Seo ◽  
Isaac K. Iverson
Keyword(s):  
Liquid Crystals ◽  
Organic Solids

Pressure Waves in Microscopic Simulations of Laser Ablation Leonid

1998 ◽  
Vol 538 ◽  
Author(s):  
V. Zhigilei ◽  
Barbara J. Garrison
Keyword(s):  
Boundary Condition ◽  
Laser Ablation ◽  
Laser Energy ◽  
Scale Up ◽  
Boundary Region ◽  
Dynamics Simulation ◽  
Pressure Waves ◽  
Absorption Region ◽  
Organic Solids ◽  
Direct Laser

AbstractLaser ablation of organic solids is a complex collective phenomenon that includes processes occurring at different length and time scales. A mesoscopic breathing sphere model developed recently for molecular dynamics simulation of laser ablation and damage of organic solids has significantly expanded the length-scale (up to hundreds of nanometers) and the time-scale (up to nanoseconds) of the simulations. The laser induced buildup of a high pressure within the absorbing volume and generation of the pressure waves propagating from the absorption region poses an additional challenge for molecular-level simulation. A new dynamic boundary condition is developed to minimize the effects of the reflection of the wave from the boundary of the computational cell. The boundary condition accounts for the laser induced pressure wave propagation as well as the direct laser energy deposition in the boundary region.

Cohesive energies of NH4Cl and NH4Br

1970 ◽  
Vol 31 (7) ◽  
pp. 1485-1490 ◽  
Author(s):  
C.S.N. Murthy ◽  
Y.V.G.S. Murti
Keyword(s):  
Cohesive Energies
Sign in / Sign up

Export Citation Format

Share Document