Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate …
The adsorption of benzene on metal surfaces is an important benchmark system for hybrid
inorganic/organic interfaces. The reliable determination of the interface geometry and …
inorganic/organic interfaces. The reliable determination of the interface geometry and …
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed
matter physics and functional materials. Depending on the strength of the interaction …
matter physics and functional materials. Depending on the strength of the interaction …
Trends in adsorption characteristics of benzene on transition metal surfaces: Role of surface chemistry and van der Waals interactions
H Yildirim, T Greber, A Kara - The Journal of Physical Chemistry C, 2013 - ACS Publications
The accurate description of interface characteristics between organic molecules and metal
surfaces has long been debated in theoretical studies. A well-founded description of …
surfaces has long been debated in theoretical studies. A well-founded description of …
[HTML][HTML] Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces
ZX Hu, H Lan, W Ji - Scientific reports, 2014 - nature.com
We present density functional theory calculations of the geometry, adsorption energy and
electronic structure of thiophene adsorbed on Cu (111), Cu (110) and Cu (100) surfaces …
electronic structure of thiophene adsorbed on Cu (111), Cu (110) and Cu (100) surfaces …
First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts
We have studied the interaction of benzene with Cu (111), Ag (111) and Au (111) surfaces
using density functional theory (DFT) within a generalized gradient approximation (GGA) …
using density functional theory (DFT) within a generalized gradient approximation (GGA) …
Chemisorption and physisorption at the metal/organic interface: Bond energies of naphthalene and azulene on coinage metal surfaces
Organic/inorganic hybrid interfaces play a prominent role in organic (opto) electronics,
heterogeneous catalysis, sensors, and other current fields of technology. The performance …
heterogeneous catalysis, sensors, and other current fields of technology. The performance …
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on
extended metal surfaces has become possible in recent years thanks to exciting …
extended metal surfaces has become possible in recent years thanks to exciting …
Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces
VG Ruiz, W Liu, A Tkatchenko - Physical Review B, 2016 - APS
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-
structure methods that are able to capture both covalent and noncovalent interactions in a …
structure methods that are able to capture both covalent and noncovalent interactions in a …
[HTML][HTML] Theoretical study of the adsorption of benzene on coinage metals
W Reckien, M Eggers, T Bredow - Beilstein journal of organic …, 2014 - beilstein-journals.org
The adsorption of benzene on the M (111), M (100) and M (110) surfaces of the coinage
metals copper (M= Cu), silver (M= Ag) and gold (M= Au) is studied on the basis of density …
metals copper (M= Cu), silver (M= Ag) and gold (M= Au) is studied on the basis of density …
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
organic/organic and organic/inorganic interfaces. Their accurate determination from first …