@article {1374,
	title = {Monte Carlo simulations of the adsorption of CO2 on the MgO(100) surface},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {11},
	year = {2006},
	note = {ISI Document Delivery No.: 023XRTimes Cited: 10Cited Reference Count: 30},
	month = {Mar},
	pages = {9},
	type = {Article},
	abstract = {The adsorption of CO2 gas on the MgO (100) crystal surface is investigated using grand canonical Monte Carlo simulations. This allows us to obtain adsorption isotherms that can be compared with experiment, as well as to explore the possible formation of monolayers of different densities. Our model calculations agree reasonably well with the available experimental results. We find a {\textquoteright}{\textquoteright} low-density {\textquoteright}{\textquoteright} adsorbed monolayer where each CO2 molecule is bound to two Mg2+ ions on the MgO substrate. We also observe the formation of monolayers of higher density, where some of the CO2 molecules have rotated and tilted to expose additional binding sites. Low-temperature simulations of both the low- and high-density monolayers reveal that these states are very close in energy, with binding energies of approximately 7 kcal/mol at T=5 K. The high-density monolayer given by our model has a density that is significantly less than the reported experimental value. We discuss this discrepancy and offer suggestions for resolving it. (c) 2006 American Institute of Physics.},
	keywords = {CARBON-DIOXIDE, DYNAMICS, LEED, MODEL, MONOLAYERS, SINGLE-CRYSTAL SURFACE, TRANSITION},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236160000043},
	author = {Daub, C. D. and Patey, G. N. and Jack, D. B. and Sallabi, A. K.}
}
@article {4657,
	title = {Tensor LEED analysis for the Ni(111)-(root 7 x root 7)R19.1 degrees-P surface structure: Comparison with other root 7 systems},
	journal = {Surface and Interface Analysis},
	volume = {28},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 234JZTimes Cited: 1Cited Reference Count: 36Asia-Pacific Surface and Interface Analysis Conference 1998 (APSIAC 98)NOV 30-DEC 04, 1998SINGAPORE, SINGAPORE},
	month = {Aug},
	pages = {84-91},
	type = {Proceedings Paper},
	abstract = {A crystallographic analysis is reported using low-energy electron diffraction (LEED) in the tensor LEED approach for the (root 7 x root 7)R19.1 degrees structure formed by 3/7 monolayer of phosphorus at the Ni(111) surface. This surface has a novel structure in which each phosphorus atom bonds to seven neighbouring Ni atoms, four in the top layer and three in the second layer, at an average distance close to 2.39 Angstrom. Formally this reconstruction involves three neighbouring Ni atoms in a triangular arrangement per unit mesh of the original unreconstructed surface being replaced by three phosphorus atoms. A discussion is included of the structural relaxations that occur in this surface as the demands of Ni-P bonding are balanced against those for Ni-Ni and P-P contributions. Comparisons are made with the root 7 reconstructions observed for related systems, including those for P/Rh(111), S/Pd(111) and S/Cu(111). Copyright (C) 1999 John Wiley \& Sons, Ltd.},
	keywords = {(ROOT-3X-ROOT-3)R30-DEGREES, analysis, chemisorption, CRYSTALLOGRAPHIC, ENERGY-ELECTRON-DIFFRACTION, LEED, METAL-SURFACES, Ni, NI(111), P, RAY STANDING-WAVE, RECONSTRUCTION, RELAXATIONS, SUBSTRATE, SULFUR},
	isbn = {0142-2421},
	url = {<Go to ISI>://000082482200018},
	author = {Saidy, M. and Zhou, M. Y. and Mitchell, K. A. R.}
}
@article {3749,
	title = {An investigation of structural details for the Cu(110)-((22)(-11))-P reconstructed surface},
	journal = {Surface Review and Letters},
	volume = {3},
	number = {2},
	year = {1996},
	note = {ISI Document Delivery No.: VC948Times Cited: 5Cited Reference Count: 10},
	month = {Apr},
	pages = {1247-1252},
	type = {Article},
	abstract = {An exhaustive tensor LEED study for the half monolayer (ML) structure formed by P at the (110) surface of copper confirms the reconstruction reported earlier [Chem. Phys. 198, 235 (1995)]. All P atoms occupy identical six-coordinate sites; the reconstruction involves 0.25 ML of {\textquoteright}{\textquoteright}added Cu{\textquoteright}{\textquoteright} atoms at hollow sites, each bonded to two neighboring P atoms, which line up along the [<(1)over bar12>] direction. Appreciable relaxations, both vertical and lateral, are identified for atoms in the first four layers. The new feature found here is that the displacements indicated by tensor LEED for individual atoms appear to follow trends that are broadly consistent with reasonable structural chemical principles.},
	keywords = {CRYSTALLOGRAPHY, LEED},
	isbn = {0218-625X},
	url = {<Go to ISI>://A1996VC94800004},
	author = {Liu, W. and Mitchell, K. A. R.}
}
