Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory

2011 ◽  
Vol 115 (9) ◽  
pp. 3716-3721 ◽  
Author(s):  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Mauro Causà ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Relative Stabilities

scholarly journals Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C59X (X = B, N, Al, Si, P, Ga, Ge, and As)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Xiangyu Liu ◽  
Liqiong Wang ◽  
Nini Yuan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Physical Properties ◽  
Density Functional ◽  
Dielectric Constants ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Relative Stabilities ◽  
As Doping ◽  
Quantum Chemistry Calculations ◽  
Heteroatom Substitution

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

Ab Initio Theoretical Studies of Relative Stabilities and IR Spectrum of 5-Methylcytosine Tautomers

2003 ◽  
Vol 2003 (4) ◽  
pp. 195-199 ◽  
Author(s):  
Lida Ghassemzadeh ◽  
Majid Monajjemi ◽  
Karim Zare
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Relative Energy ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Relative Stabilities ◽  
B3lyp Method ◽  
Wide Range ◽  
Good Agreement

The structure and relative energies of the tautomers of 5-methylcytosine in the gasphase and in different solvents are predicted using MP2 and density functional theory methods. The order of stability for these tautomers is C3>C1>C2>C4>C5>C6 calculated by MP2 and C1>C3>C2>C4>C5>C6 calculated by the B3LYP method. Relative energy calculations are performed in wide range of solvent dielectrics and in all solvents the oxo-amino C1 is predicted as the most stable tautomer. The infrared spectra of two dominant tautomers are calculated in the gas phase using HF and density functional theory. Good agreement between calculated (DFT) and experimental harmonic vibrational frequencies is found.

First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

2013 ◽  
Vol 91 (1) ◽  
pp. 81-84
Author(s):  
Aqeel Mohsin Ali
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Relative Stabilities ◽  
The Density Functional Theory ◽  
Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

2019 ◽  
Vol 21 (16) ◽  
pp. 8365-8375 ◽  
Author(s):  
Nguyen Minh Tam ◽  
Long Van Duong ◽  
Hung Tan Pham ◽  
Minh Tho Nguyen ◽  
My Phuong Pham-Ho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Systematic Investigation ◽  
Tubular Structures ◽  
Functional Theory ◽  
Nickel Doping ◽  
Relative Stabilities ◽  
Boron Clusters

A systematic investigation on structure, relative stabilities, dissociation behavior and bonding of the singly and doubly Ni doped boron clusters BnNim with n = 2–22 and m = 1–2, was carried out using density functional theory (TPSSh functional) calculations.

Dual function of a living polymerization initiator through the formation of a chain-end-protecting cluster: density functional theory calculation

2014 ◽  
Vol 16 (45) ◽  
pp. 24929-24935 ◽  
Author(s):  
Yun Hee Jang ◽  
Yves Lansac ◽  
Jae-Ki Kim ◽  
Hee-Soo Yoo ◽  
Chang-Geun Chae ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dual Function ◽  
Functional Theory ◽  
Relative Stabilities ◽  
Cluster Density ◽  
Living Nature ◽  
A Chain ◽  
Theory Calculation

The origin of the living nature of isocyanate polymerization by sodium benzanilide (Na+BA−) initiator is understood from the relative stabilities of (NaBA)n clusters in THF solution.

Nonstoichiometry and relative stabilities of Y2Ti2O7 polar surfaces: A density functional theory prediction

2013 ◽  
Vol 61 (19) ◽  
pp. 7260-7270 ◽  
Author(s):  
Litong Yang ◽  
Yong Jiang ◽  
G. Robert Odette ◽  
Wenchong Zhou ◽  
Zuming Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Relative Stabilities ◽  
Polar Surfaces

Geometries and Electronic Structure of Graphene and Hexagonal BN Superlattices

2012 ◽  
Vol 1407 ◽  
Author(s):  
Yuki Sakai ◽  
Susumu Saito
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Relative Stabilities ◽  
The Density Functional Theory

ABSTRACTRelative stabilities and electronic structure of graphene/h-BN superlattices are discussed in the framework of the density functional theory. Most importantly, relative stabilities between commensurate and incommensurate superlattices are studied. Commensurate graphene/h-BN monolayer superlattices are found to be definitely more stable than incommensurate superlattices. In graphene/h-BN bilayer superlattices, commensurate superlattices are found to be slightly more stable than incommensurate superlattices. Results also imply that a finite pressure can induce transition from an incommensurate superlattice to a commensurate superlattice.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

Sign in / Sign up

Export Citation Format

Share Document