The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

• Ziyad Chaker,
• Guido Ori,
• Mauro Boero and
• Carlo Massobrio

Beilstein J. Nanotechnol. 2017, 8, 857–860, doi:10.3762/bjnano.8.86

• Cu2(OH)3CH3COO·H2O is studied as a function of the applied pressure within first-principles molecular dynamics. We are able to elucidate the interplay between the structural properties of this material and its magnetic character, both at the local (atomic) level and at the bulk level. We performed a

• between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers. Keywords: first-principles molecular dynamics; hybrid material; magnetic properties

• (within each layer) a weak ferromagnetic (F) intralayer (2D) character. The use of pressure is a valuable and practical tool to tune the magnetic behavior of this lamellar hybrid material [4]. In our previous studies, first-principles molecular dynamics (FPMD) approaches combined with density functional

Magnesium batteries: Current state of the art, issues and future perspectives

• Rana Mohtadi and
• Fuminori Mizuno

Beilstein J. Nanotechnol. 2014, 5, 1291–1311, doi:10.3762/bjnano.5.143

• . [53] studied the possibility of magnesium ion conduction in the high temperature phase of magnesium borohydride using first-principles molecular dynamics simulations FPMD [53][54]. The magnesium ions, present in the center of a tetrahedral cage surrounded by the BH4− anions, were found to have limited

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

• Department, Moscow State University, Moscow 119991, Russia 10.3762/bjnano.4.65 Abstract Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the

• PEFCs [54][55][56][57][58][59]. There are excellent reviews that cover this subject in considerable detail [5][12][60]. In this paper, the atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in hydrated Nafion membrane and the solvation and