First-principles study of water adsorption and a high-density interfacial ice structure on(1×1)-O/Rh(111)

2010 ◽  
Vol 82 (11) ◽  
Author(s):  
C. Thierfelder ◽  
W. G. Schmidt
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
High Density ◽  
First Principles Study

Water adsorption at metal surfaces: A first-principles study of thep(3×3)R30°H2Obilayer on Ru(0001)

2005 ◽  
Vol 71 (15) ◽  
Author(s):  
Giuliana Materzanini ◽  
Gian Franco Tantardini ◽  
Philip J. D. Lindan ◽  
Peter Saalfrank
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
Water Adsorption ◽  
First Principles Study

First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces

2014 ◽  
Vol 454 (1-3) ◽  
pp. 446-454 ◽  
Author(s):  
Tao Bo ◽  
Jian-Hui Lan ◽  
Yao-Lin Zhao ◽  
Yu-Juan Zhang ◽  
Chao-Hui He ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

scholarly journals First-principles study of water adsorption on α-SiO2 [110] surface

AIP Advances ◽  
2016 ◽  
Vol 6 (8) ◽  
pp. 085001 ◽  
Author(s):  
Venu Mankad ◽  
Prafulla K. Jha
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study

Multilayer water adsorption on rutile TiO2(110): A first-principles study

2003 ◽  
Vol 118 (10) ◽  
pp. 4620-4630 ◽  
Author(s):  
Changjun Zhang ◽  
Philip J. D. Lindan
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Rutile Tio2 ◽  
First Principles Study

First-Principles Study of the Water Adsorption on Anatase(101) as a Function of the Coverage

2018 ◽  
Vol 122 (36) ◽  
pp. 20736-20744 ◽  
Author(s):  
Ruth Martinez-Casado ◽  
Giuseppe Mallia ◽  
Nicholas M. Harrison ◽  
Rubén Pérez
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study

First-Principles Study of the As-Mediated Growths of Si and Ge on Si(100)

1998 ◽  
Vol 05 (01) ◽  
pp. 77-80 ◽  
Author(s):  
Young-Jo Ko ◽  
K. J. Chang ◽  
Jae-Yel Yi ◽  
Seong-Ju Park ◽  
El-Hang Lee
Keyword(s):  
Surface Diffusion ◽  
First Principles ◽  
High Density ◽  
Two Dimensional ◽  
Minimum Surface ◽  
First Principles Study ◽  
Pseudopotential Calculations ◽  
Gradient Corrections

We study the mechanism of the As-mediated epitaxial growths of Ge and Si on Si(100) surfaces through first-principles pseudopotential calculations. On an As-monolayer-covered Si(100) surface, individual Ge or Si adatoms are found to incorporate rapidly into subsurface As sites with minimum surface diffusion. The segregation of As is initiated by the substitutional adsorptions of individual Ge or Si adatoms. Because of the rapid adatom incorporation, adatom mobility is drastically reduced, compared with the growth without surfactants, resulting in a high density of two-dimensional islands. The inclusion of gradient corrections to the LDA energies does not change our results.

A first-principles study of O2 incorporation and its diffusion in compressively strained high-density silicon oxides

2006 ◽  
Vol 508 (1-2) ◽  
pp. 311-314 ◽  
Author(s):  
Toru Akiyama ◽  
Keiichi Kawamoto ◽  
Hiroyuki Kageshima ◽  
Masashi Uematsu ◽  
Kohji Nakamura ◽  
...  
Keyword(s):  
First Principles ◽  
High Density ◽  
Silicon Oxides ◽  
First Principles Study
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