Density functional approach to thermodynamics of self-assembly

2005 ◽  
Vol 122 (16) ◽  
pp. 164501 ◽  
Author(s):  
Radhika S. Saksena ◽  
Leslie V. Woodcock
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Functional Approach

scholarly journals Self-assembly of N-heterocyclic carbenes on Au(111)

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Alex Inayeh ◽  
Ryan R. K. Groome ◽  
Ishwar Singh ◽  
Alex J. Veinot ◽  
Felipe Crasto de Lima ◽  
...  
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Surface Coverage ◽  
High Mobility ◽  
Heterocyclic Carbenes ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Surface Geometry ◽  
Functional Theory ◽  
Interesting Alternative

AbstractAlthough the self-assembly of organic ligands on gold has been dominated by sulfur-based ligands for decades, a new ligand class, N-heterocyclic carbenes (NHCs), has appeared as an interesting alternative. However, fundamental questions surrounding self-assembly of this new ligand remain unanswered. Herein, we describe the effect of NHC structure, surface coverage, and substrate temperature on mobility, thermal stability, NHC surface geometry, and self-assembly. Analysis of NHC adsorption and self-assembly by scanning tunneling microscopy and density functional theory have revealed the importance of NHC-surface interactions and attractive NHC-NHC interactions on NHC monolayer structures. A remarkable way these interactions manifest is the need for a threshold NHC surface coverage to produce upright, adatom-mediated adsorption motifs with low surface diffusion. NHC wingtip structure is also critical, with primary substituents leading to the formation of flat-lying NHC2Au complexes, which have high mobility when isolated, but self-assemble into stable ordered lattices at higher surface concentrations. These and other studies of NHC surface chemistry will be crucial for the success of these next-generation monolayers.

Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

2004 ◽  
Vol 272-276 ◽  
pp. E255-E256 ◽  
Author(s):  
Shusuke Yamanaka ◽  
Ryo Takeda ◽  
Takashi Kawakami ◽  
Kazuto Nakata ◽  
Toshihiro Sakuma ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Approach ◽  
Molecular Magnetism

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

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