Now showing items 1-10 of 10
Boron and nitrogen functionalized diamondoids: A first principles investigation
(ELSEVIER SCIENCE SA, 2010)
Chemically functionalized adamantane molecules have been investigated by first principles total energy calculations. Boron and nitrogen functionalized molecules were found to be very stable, consistent with available ...
On the existence of ordered phases of encapsulated diamondoids into carbon nanotubes
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest ...
Transition metal atoms encapsulated in adamantane molecules
(ELSEVIER SCIENCE SA, 2011)
We performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated adamantane molecules (TM@C(10)H(16). with TM = Cr, Mn, Fe, Co, and Ni). ...
Ordered phases of encapsulated diamondoids into carbon nanotubes
(Iop Publishing LtdBristolInglaterra, 2011)
Identificación de diamandoides en crudos venezolanos
(Anuario CDCH 2013, 2015)
Crystal engineering using functionalized adamantane
(IOP PUBLISHING LTD, 2010)
We performed a first-principles investigation on the structural, electronic and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and ...