Cluster Model Study of the Incorporation Process of Excess Arsenic into Interstitial Positions of the GaAs Lattice

MRS Proceedings ◽

10.1557/proc-584-233 ◽

1999 ◽

Vol 584 ◽

Cited By ~ 1

Author(s):

T. Marek ◽

S. Kunsági-Máté ◽

H. P. Strunk

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Cluster Model ◽

Quantum Mechanical ◽

Calculation Methods ◽

Interstitial Position ◽

Model Study ◽

Bonding Length

AbstractWe study an As2 molecule approaching a planar, non-reconstructed, As terminated GaAs(001) surface by using a suitable cluster and quantum mechanical ab-initio calculation methods. During our calculations the As2 molecule is always oriented perpendicularly to the surface and its bonding length may vary. We find a metastable position below the growing surface which facilitates the incorporation of the leading As atom into an interstitial position of the crystal during growth. We give a first model for this incorporation process.

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Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces

Surface Science ◽

10.1016/s0039-6028(96)01245-9 ◽

1997 ◽

Vol 374 (1-3) ◽

pp. 31-43 ◽

Cited By ~ 14

Author(s):

J.M. Ricart ◽

J. Torras ◽

J. Rubio ◽

F. Illas

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Atomic Nitrogen ◽

Model Study

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Calculated spectroscopic constants of HT16O (H16OT) using ab initio calculation methods

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_114 ◽

2016 ◽

pp. 368-369

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Spectroscopic Constants ◽

Calculation Methods

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Self-Condensation Reaction of Lithium (Alkoxy)silylenoid: A Model Study by ab Initio Calculation

Organometallics ◽

10.1021/om980567c ◽

1998 ◽

Vol 17 (21) ◽

pp. 4573-4577 ◽

Cited By ~ 19

Author(s):

Yoko Tanaka ◽

Masahiko Hada ◽

Atsushi Kawachi ◽

Kohei Tamao ◽

Hiroshi Nakatsuji

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Condensation Reaction ◽

Model Study

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A Model Study of the Enzyme-Catalyzed Cytosine Methylation Using ab Initio Quantum Mechanical and Density Functional Theory Calculations: pKaof the Cytosine N3 in the Intermediates and Transition States of the Reaction

Journal of the American Chemical Society ◽

10.1021/ja981405a ◽

1998 ◽

Vol 120 (49) ◽

pp. 12895-12902 ◽

Cited By ~ 31

Author(s):

Mikael Peräkylä

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Cytosine Methylation ◽

Transition States ◽

Density Functional Theory Calculations ◽

Quantum Mechanical ◽

Functional Theory ◽

Model Study

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Ab initio quantum-mechanical calculations of the variation of the magnetic shielding constant of hydrogen and carbon 13 nuclei of the dimethylphosphate anion as a function of molecular conformation: A model study for nucleic acid constituents

International Journal of Quantum Chemistry ◽

10.1002/qua.560160735 ◽

2009 ◽

Vol 16 (S6) ◽

pp. 491-501

Author(s):

F. Ribas Prado ◽

C. Giessner-Prettre ◽

B. Pullman

Keyword(s):

Nucleic Acid ◽

Ab Initio ◽

Molecular Conformation ◽

Quantum Mechanical ◽

Magnetic Shielding ◽

Quantum Mechanical Calculations ◽

Model Study

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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

10.1007/978-3-642-61478-1 ◽

1996 ◽

Cited By ~ 76

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Quantum Mechanical ◽

Crystalline Materials

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Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)

Electrochimica Acta ◽

10.1016/s0013-4686(99)00242-x ◽

1999 ◽

Vol 45 (4-5) ◽

pp. 639-644 ◽

Cited By ~ 14

Author(s):

Daniel Curulla ◽

Anna Clotet ◽

Josep M Ricart ◽

Francesc Illas

Keyword(s):

Electric Field ◽

Ab Initio ◽

Cluster Model ◽

Electric Field Effects ◽

Field Effects ◽

Model Study

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The bonding mechanism of NO to Cu(111) An ab initio molecular orbital cluster model study

Surface Science Letters ◽

10.1016/0167-2584(93)90827-6 ◽

1993 ◽

Vol 280 (3) ◽

pp. A148

Author(s):

M. Fernández-García ◽

J.C. Conesa ◽

F. Illas

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Cluster Model ◽

Bonding Mechanism ◽

Model Study

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Nonlocal Polarizabilities and the AB Initio Calculation of Surface Optical Properties of Gaas (110)

MRS Proceedings ◽

10.1557/proc-579-65 ◽

1999 ◽

Vol 579 ◽

Author(s):

C.M.J. Wijers ◽

P.L. De Boeij

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Ab Initio Calculation ◽

Quantum Mechanical ◽

Reflectance Anisotropy ◽

Surface Optical ◽

Cellular Method ◽

Theory And Experiment ◽

Good Agreement

ABSTRACTWe have calculated the reflectance anisotropy for the GaAs (110) surface using the discrete cellular method. This method extends the range of application of standard discrete dipole calculations by incorporating nonlocal polarizabilitites. The method adds a second quantum mechanical channel of nonlocality, which turns out to be necessary and yields very good agreement between theory and experiment.

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