Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations

Physical Review Letters ◽

10.1103/physrevlett.90.066104 ◽

2003 ◽

Vol 90 (6) ◽

Author(s):

Juarez L. F. Da Silva ◽

Catherine Stampfl ◽

Matthias Scheffler

Keyword(s):

First Principles ◽

Metal Surfaces ◽

First Principles Calculations

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Complex trend of magnetic order in Fe clusters on4dtransition-metal surfaces. II. First-principles calculations

Physical Review B ◽

10.1103/physrevb.89.205426 ◽

2014 ◽

Vol 89 (20) ◽

Author(s):

F. Otte ◽

P. Ferriani ◽

S. Heinze

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Magnetic Order ◽

First Principles Calculations

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Partial Electrooxidation of Glycerol on Close-Packed Transition Metal Surfaces: Insights from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c04002 ◽

2020 ◽

Vol 124 (33) ◽

pp. 17907-17915

Author(s):

Mikael Valter ◽

Egon Campos dos Santos ◽

Lars G. M. Pettersson ◽

Anders Hellman

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

Transition Metal Surfaces

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1031 First-principles Calculations of Catalytic Reaction of NO on Nobel Metal Surfaces

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2009.22.294 ◽

2009 ◽

Vol 2009.22 (0) ◽

pp. 294-295

Author(s):

Daisuke MATSUNAKA ◽

Yoji SHIBUTANI

Keyword(s):

Catalytic Reaction ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations

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First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission

Physical Review B ◽

10.1103/physrevb.103.195427 ◽

2021 ◽

Vol 103 (19) ◽

Author(s):

Peter A. Schultz ◽

Harold P. Hjalmarson ◽

Morgann Berg ◽

Ezra Bussmann ◽

David A. Scrymgeour ◽

...

Keyword(s):

Electron Emission ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

Platinum Surfaces

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Converged properties of clean metal surfaces by all-electron first-principles calculations

Surface Science ◽

10.1016/j.susc.2005.12.008 ◽

2006 ◽

Vol 600 (3) ◽

pp. 703-715 ◽

Author(s):

Juarez L.F. Da Silva ◽

Catherine Stampfl ◽

Matthias Scheffler

Keyword(s):

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

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Electronic structure of single-walled carbon nanotube on metal surfaces by first principles calculations

physica status solidi (c) ◽

10.1002/pssc.201000470 ◽

2010 ◽

Vol 8 (2) ◽

pp. 564-566 ◽

Author(s):

Yoshiteru Takagi ◽

Susumu Okada

Keyword(s):

Electronic Structure ◽

Carbon Nanotube ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Prediction of ferromagnetism in MnB and MnC on nonmagnetic transition-metal surfaces studied by first-principles calculations

Physical Review B ◽

10.1103/physrevb.96.245416 ◽

2017 ◽

Vol 96 (24) ◽

Author(s):

Shogo Nakamura ◽

Yoshihiro Gohda

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Surfaces ◽

First Principles Calculations ◽

Transition Metal Surfaces

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Role of Atomic Size and Valence in Bonding and Diffusion at Metal Surfaces

MRS Proceedings ◽

10.1557/proc-280-31 ◽

1992 ◽

Vol 280 ◽

Author(s):

Peter J. Feibelman

Keyword(s):

Diffusion Barrier ◽

First Principles ◽

Metal Surfaces ◽

Experimental Results ◽

First Principles Calculations ◽

Atomic Size ◽

Self Diffusion ◽

Chemical Concepts ◽

ABSTRACTFirst-principles calculations and corresponding experimental results underline the importance of basic chemical concepts in understanding bonding and diffusion of atoms at and on metal surfaces. Examples discussed include the outward relaxation of clean Be(0001), the separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) and (110) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

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Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

Physical Review B ◽

10.1103/physrevb.74.073414 ◽

2006 ◽

Vol 74 (7) ◽

Author(s):

Paul C. Rusu ◽

Geert Brocks

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Self Assembled Monolayers ◽

First Principles Calculations ◽

Assembled Monolayers ◽

Work Functions ◽

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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