Density Functional Theory Calculations of the Stability and Statistical Disorder in Crystals of the Kappa Phase of Me3 + xW10 – xC3 + y (Me = Fe, Co, Ni)

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

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DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608003927 ◽

2008 ◽

Vol 07 (04) ◽

pp. 505-515

Author(s):

LIQIN XUE ◽

GUOCHEN JIA ◽

ZHENYANG LIN

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Relative Stability ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dft Studies ◽

Functional Theory ◽

Square Planar ◽

The Stability ◽

Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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Density Functional Theory Calculations of Properties of the Grain Boundaries in Aluminum

MRS Proceedings ◽

10.1557/opl.2011.531 ◽

2011 ◽

Vol 1297 ◽

Cited By ~ 2

Author(s):

Marek Muzyk ◽

Krzysztof J. Kurzydlowski

Keyword(s):

Density Functional Theory ◽

Grain Boundaries ◽

Density Functional ◽

Quantitative Description ◽

Aluminum Matrix ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Nano Crystalline ◽

The Density Functional Theory ◽

The Stability

ABSTRACTThe Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

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Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

International Journal for Simulation and Multidisciplinary Design Optimization ◽

10.1051/smdo/2014004 ◽

2014 ◽

Vol 5 ◽

pp. A24 ◽

Cited By ~ 1

Author(s):

Omar Elkedim ◽

Liwu Huang ◽

David Bassir

Keyword(s):

Density Functional Theory ◽

Hydrogen Storage ◽

First Principles ◽

Density Functional ◽

Lattice Site ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Substitutional Doping ◽

The Stability ◽

Ti Substitution

The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.

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Density functional theory study of transition metals doped B80 fullerene

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633614500503 ◽

2014 ◽

Vol 13 (06) ◽

pp. 1450050 ◽

Cited By ~ 13

Author(s):

Jianguang Wang ◽

Li Ma ◽

Yanhua Liang ◽

Meiling Gao ◽

Guanghou Wang

Keyword(s):

Density Functional Theory ◽

Outer Surface ◽

Density Functional ◽

Formation Energy ◽

Magnetic Moments ◽

Density Functional Theory Calculations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Energy Gaps ◽

The Stability

Density functional theory calculations have been carried out to investigate 3d, Pd and Pt transition metal (TM) atoms exohedrally and endohedrally doped B 80 fullerene. We find that the most preferred doping site of the TM atom gradually moves from the outer surface ( TM = Sc ), to the inner surface ( TM = Ti and V ) and the center ( TM = Cr , Mn , Fe and Zn ), then to the outer surface ( TM = Co , Ni , Cu , Pd , and Pt ) again with the TM atom varying from Sc to Pt . From the formation energy calculations, we find that doping TM atom can further improve the stability of B 80 fullerene. The magnetic moments of doped V , Cr , Mn , Fe , Co and Ni atoms are reduced from their free-atom values and other TM atoms are completely quenched. Charge transfer and hybridization between 4s and 3d states of TM and 2s and 2p states of B were observed. The energy gaps of TM @ B 80 are usually smaller than that of the pure B 80. Endohedrally doped B 80 fullerene with two Mn and two Fe atoms were also considered, respectively. It is found that the antiferromagnetic (AFM) state is more energetically favorable than the ferromagnetic (FM) state for Mn 2- and Fe 2@ B 80. The Mn and Fe atoms carry the residual magnetic moments of ~ 3 μB and 2 μB in the AFM states.

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Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽

10.1039/c4ra02850c ◽

2014 ◽

Vol 4 (89) ◽

pp. 48017-48021 ◽

Cited By ~ 55

Author(s):

Jun Dai ◽

Xiao Cheng Zeng

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Two Dimensional ◽

Functional Theory ◽

Structure And Stability ◽

Single Side ◽

The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

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Ab initio study on the stability of N-doped ZnO under high pressure

RSC Advances ◽

10.1039/c4ra15769a ◽

2015 ◽

Vol 5 (22) ◽

pp. 16774-16779 ◽

Cited By ~ 2

Author(s):

Xiaojing Sha ◽

Fubo Tian ◽

Da Li ◽

Defang Duan ◽

Binhua Chu ◽

...

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ab Initio Study ◽

Functional Theory ◽

Nitrogen Doped ◽

Doped Zno ◽

The Stability

We perform first-principles density functional theory calculations to examine the stability of nitrogen-doped wurtzite ZnO under pressure.

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DENSITY FUNCTIONAL STUDY ON THE EFFECT OF ELECTRON WITHDRAWING SUBSTITUENT ON THE STABILITY OF RNHBH2

International Journal of Nanoscience ◽

10.1142/s0219581x0900561x ◽

2009 ◽

Vol 08 (01n02) ◽

pp. 53-56

Author(s):

DONG HYUN JUNG ◽

DAEJIN KIM ◽

AREUM LEE ◽

SEUNG-HOON CHOI ◽

SANG OOK KANG

Keyword(s):

Density Functional Theory ◽

Bond Strength ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Study ◽

Functional Theory ◽

Similar Tendency ◽

Charge Analysis ◽

Electron Withdrawal ◽

The Stability

We investigated the stability of aminoborane with electron withdrawing groups such as – CF 3 and – CN using density functional theory calculations. For the electron withdrawing groups of – CF 3 and – CN , we observed similar tendency of B – N bond strength: electron withdrawal from the N atom reduces the strength of B – N bonds. And we find that the electron density localized on B and N is also reduced through the charge analysis. These electron withdrawing substituents make cyclic dimers and trimers stabilized less than electron donating ones.

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DENSITY FUNCTIONAL THEORY STUDY OF Na ON Al(111) AND O ON Ru(0001)

Surface Review and Letters ◽

10.1142/s0218625x96002564 ◽

1996 ◽

Vol 03 (04) ◽

pp. 1567-1577 ◽

Cited By ~ 9

Author(s):

C. STAMPFL

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dissociative Adsorption ◽

Density Functional Theory Study ◽

Functional Theory ◽

Gradient Corrections ◽

Saturation Coverage ◽

The Stability ◽

Adsorption Systems

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established and, based on recent calculations using gradient corrections, it has been shown that it also describes well the dissociative adsorption of molecules at surfaces — admittedly, however, the database for reactions at surfaces is still somewhat small. In this paper the power of density functional theory calculations is demonstrated through investigations for two different adsorption systems, namely one with a strongly electropositive adsorbate [Na on Al(111)] and one with a strongly electronegative adsorbate [O on Ru(0001)]. In each case, new hitherto unexpected adsorbate phases have been predicted by the theory: for Na on Al(111) the stability of a “four-layer” surface alloy was identified while for O on Ru(0001) it was predicted that the formation of a (1×1)-O adlayer should be possible which implies that the apparent saturation coverage of Θo=1/2 is due to kinetic hindering.

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STRONGLY AND WEAKLY INTERACTING CONFIGURATIONS OF HEXAGONAL BORON NITRIDE ON NICKEL

Surface Review and Letters ◽

10.1142/s0218625x1550078x ◽

2015 ◽

Vol 22 (06) ◽

pp. 1550078 ◽

Cited By ~ 8

Author(s):

ABBAS EBNONNASIR ◽

SUNEEL KODAMBAKA ◽

CRISTIAN V. CIOBANU

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Density Functional ◽

Hexagonal Boron Nitride ◽

Density Functional Theory Calculations ◽

Stable Configuration ◽

Weakly Bound ◽

Functional Theory ◽

The Stability ◽

Insulating Properties

Using density functional theory calculations with van der Waals corrections, we have investigated the stability and electronic properties of monolayer hexagonal boron nitride (hBN) on the Ni (111) surface. We have found that hBN can bind either strongly (chemisorption) or weakly to the substrate with metallic or insulating properties, respectively. While the more stable configuration is the chemisorbed structure, many weakly bound (physisorbed) states can be realized via growth around an hBN nucleus trapped in an off-registry position. This finding provides an explanation for seemingly contradictory sets of reports on the configuration of hBN on Ni (111).

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