scholarly journals Chemical shielding of H2O and HF encapsulated inside a C60 cage

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Samuel P. Jarvis ◽  
Hongqian Sang ◽  
Filipe Junqueira ◽  
Oliver Gordon ◽  
Jo E. A. Hodgkinson ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Data ◽  
Normal Incidence ◽  
Fullerene Cage ◽  
Frontier Orbitals ◽  
Functional Theory ◽  
Large Molecules ◽  
Site Model ◽  
Molecular Surgery ◽  
Dynamics Simulations

AbstractMolecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

Theoretical Investigations on Mechanical Stability and Electronic Structure of NbN under Pressures

2011 ◽  
Vol 90-93 ◽  
pp. 1264-1271
Author(s):  
Xiao Feng Li ◽  
Jun Yi Du
Keyword(s):  
Debye Temperature ◽  
Density Functional ◽  
Mechanical Stability ◽  
Structural Parameters ◽  
Theoretical Data ◽  
Hexagonal Structure ◽  
Functional Theory ◽  
Theoretical Investigations ◽  
Crystallographic Structures ◽  
Good Agreement

The ground structure, elastic and electronic properties of several phases of NbN are determined based on ab initio total-energy calculations within the framework of density functional theory. Among the five crystallographic structures that have been investigated, the hexagonal phases have been found to be more stable than the cubic ones. The calculated equilibrium structural parameters are in good agreement with the available experimental results. The elastic constants of five structures in NbN are calculated, which are in consistent with the obtained theoretical and experimental data. The corresponding Debye temperature and elastic ansitropies are also obtained. The Debye temperature of NbN in various structures consistent with available experimental and theoretical data, in which the Debye temperature of δ-NbN is highest. The anisotropies of ZB-NbN, NaCl-NbN, CsCl-NbN gradually increases. For hexagonal structure, the anisotropies of ε-NbN are stronger than that of δ-NbN. The electronic structures of NbN under pressure are investigated. It is found that NbN have metallization and the hybridizations of atoms in NbN under pressure become stronger.

scholarly journals Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

2018 ◽  
Vol 211 ◽  
pp. 425-439 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Johanna Kölbel ◽  
Qi Li ◽  
J. Axel Zeitler
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Time Domain ◽  
Density Functional ◽  
Molecular Crystals ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Dynamics Simulations ◽  
Transformation Processes

Experimental terahertz time-domain spectroscopy and theoretical solid-state ab initio density functional theory and molecular dynamics simulations are used to elucidate the structures, dynamics, and phase transformation processes of molecular crystals undergoing a solid-state order–disorder transition.

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