Understanding the interface between oxides and metals

被引：32

作者：

Catlow, CRA ^{[1
]}

French, SA ^{[1
]}

Sokol, AA ^{[1
]}

Alfredsson, M ^{[1
]}

Bromley, ST ^{[1
]}

机构：

[1] UCL Royal Inst Great Britain, Davy Faraday Res Lab, London W1S 4BS, England

来源：

FARADAY DISCUSSIONS | 2003年 / 124卷

关键词：

D O I：

10.1039/b211661h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Computational methods based on DFT are applied to modelling structure and bonding in oxide supported metals. We examined three systems of contemporary interest: Cu/ZnO, Pd,Pt/ZrO2 and bimetallic transition metal clusters on silica supports.

引用

页码：185 / 203

页数：19

共 79 条

[51] FULL-POTENTIAL CALCULATIONS USING THE GENERALIZED GRADIENT APPROXIMATION - STRUCTURAL-PROPERTIES OF TRANSITION-METALS
OZOLINS, V
KORLING, M
[J]. PHYSICAL REVIEW B, 1993, 48 (24): : 18304 - 18307
[52] ELECTRONIC-STRUCTURE, SPECTRA, AND PROPERTIES OF 4=2-COORDINATED MATERIALS .1. CRYSTALLINE AND AMORPHOUS SIO-2 AND GEO-2
PANTELIDES, ST
HARRISON, WA
[J]. PHYSICAL REVIEW B, 1976, 13 (06): : 2667 - 2691
[53] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS
PAYNE, MC
TETER, MP
ALLAN, DC
ARIAS, TA
JOANNOPOULOS, JD
[J]. REVIEWS OF MODERN PHYSICS, 1992, 64 (04) : 1045 - 1097
[54] Perdew JP, 1997, INT J QUANTUM CHEM, V61, P197, DOI 10.1002/(SICI)1097-461X(1997)61:2<197::AID-QUA2>3.0.CO
[55] 2-R
[56] A STUDY OF PT FILMS ON ZRO2(100)
ROBERTS, S
GORTE, RJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (14) : 5600 - 5604
[57] An EXAFS study of nanocrystalline yttrium stabilized cubic zirconia films and pure zirconia powders
Rush, GE
Chadwick, AV
Kosacki, I
Anderson, HU
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (41) : 9597 - 9606
[58] FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS OF TRIPLE ZETA VALENCE QUALITY FOR ATOMS LI TO KR
SCHAFER, A
HUBER, C
AHLRICHS, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (08) : 5829 - 5835
[59] FULLY OPTIMIZED CONTRACTED GAUSSIAN-BASIS SETS FOR ATOMS LI TO KR
SCHAFER, A
HORN, H
AHLRICHS, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (04) : 2571 - 2577
[60] Population analysis of plane-wave electronic structure calculations of bulk materials
Segall, MD
Shah, R
Pickard, CJ
Payne, MC
[J]. PHYSICAL REVIEW B, 1996, 54 (23): : 16317 - 16320

← 1 2 3 4 5 6 7 8 →