Potential surfaces and dynamics: what clusters tell us

Berry, R. Stephen

doi:10.1021/cr00023a003

Cited by 202 publications

(132 citation statements)

References 43 publications

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“…3, the minima density plot for C 37 112 is depicted for V G 0 = −3.888. The structures with the highest reaching probability are those in the middle of the plot; however, no particular structure is favored in striking difference with cells of = 1 3 . Another interesting comparison can be made for the C 25 75 and C 25 73 cells, whose density of minima is shown in Fig.…”

Section: Resultsmentioning

confidence: 95%

“…To answer this question, we changed V G 0 from −1.111 to −3.888 and repeated the simulations in cells with = 1 3 . The total number of minima increased dramatically when going from V G 0 = −1.111 to V G 0 = −3.888.…”

Section: Resultsmentioning

confidence: 99%

“…[1][2][3][4][5][6] The availability of high quality interaction potentials makes possible the detailed analysis of minima and saddle points in order to gain valuable insight into the kinetics and dynamics of these systems. On the other hand, adsorbates on well-ordered surfaces represent a system where the interaction potentials are available in very few cases, mainly for rare gases adsorbed on metal surfaces.…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

Tkatchenko

2007

Phys. Rev. B

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The potential energy landscape of a monolayer adsorbed on well-ordered ͑111͒ surface is analyzed for periodic cells with a variable number of adsorbate ͑N ads ͒ and substrate ͑N sub ͒ particles. The atom-surface potential is described by the first Fourier series term with variable corrugation, while the lateral interaction in the monolayer is modeled by a repulsive exponential term. Special attention is devoted to the determination of the total number of minima for given N ads and N sub and the probability of relaxation to the global minimum in each of the unit cells, as well as the construction of the lowest energy versus coverage curve as a function of the atom-surface potential corrugation. We find that the global appearance of the energy landscape in the majority of the unit cells is particularly simple, characterized by the global minimum positioned in a very wide basin and the high-energy minima forming a tail structure. However, this rule is broken for several unit cells when the corrugation of the atom-surface potential becomes large, making the location of the global minimum a rather difficult task. Despite the simplicity of our model, phase transitions from commensurate to striped incommensurate to hexagonal incommensurate rotated structures are observed.

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Section: Resultsmentioning

confidence: 95%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

Tkatchenko

2007

Phys. Rev. B

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“…Direct sensitivity analysis was important to discuss the formation of cluster with respect to perturbation in the potential parameter. 10 Sensitivity analysis was also used to invert and analyze data in quantum scattering, under Born approximation 2 and in thermodynamic analysis of the second virial data. [24][25][26] In the present work SA will be applied to system parameters variation with respect to the formation of the diatomic molecules.…”

Section: Resultsmentioning

confidence: 99%

“…8,9 For clusters composed of helium and neon quantum effects are important, although the classical approximation is feasible for clusters starting with argon. 10 Information on the rare gas bound states structure will be provided and can be used as a motivation and as a previous analysis for further studies in the rare gas clusters quantum and classical dynamics. 11…”

Section: Introductionmentioning

confidence: 99%

Parametric sensitivity analysis for the helium dimers on a model potential

et al. 2012

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Recebido em 8/6/11; aceito em 10/11/11; publicado na web em 31/1/12Potential parameters sensitivity analysis for helium unlike molecules, HeNe, HeAr, HeKr and HeXe is the subject of this work. Number of bound states these rare gas dimers can support, for different angular momentum, will be presented and discussed. The variable phase method, together with the Levinson's theorem, is used to explore the quantum scattering process at very low collision energy using the Tang and Toennies potential. These diatomic dimers can support a bound state even for relative angular momentum equal to five, as in HeXe. Vibrational excited states, with zero angular momentum, are also possible for HeKr and HeXe. Results from sensitive analysis will give acceptable order of magnitude on potentials parameters.

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Many-dimensional potential surfaces: What they imply and how to think about them

Berry

1996

Int. J. Quantum Chem.

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D Starting with knowledge of the internal energy of a polyatomic system as a multidimensional function of the coordinates of the component atoms-the effective potential surface, one can explore the topography of this surface to find its stationary points and topology. Clusters are particularly effective vehicles for developing the methods of doing this, although it is essentially as easy to study small molecules as it is clusters, if the corresponding surfaces are already known. If the system is small enough, all the minima, the relevant saddles, and the corresponding reaction paths can be found; if the system is larger, then only statistical sampling methods can be applied. Such explorations can be used as efficient ways to test the physical plausibility of potential surfaces, e.g., to determine whether a surface developed to describe spectra is valid enough globally to be used for scattering studies. With the readily manageable potentials such as that composed of the sum of pairwise Morse interactions, it is now straightforward to explore how the form of the basic pair interactions affects the multidimensional topography of the surface. For systems of many particles, it is beginning to seem feasible to infer from topographical properties of the surface the extent to which a system undergoing cooling is either glass-forming or "focusing," in the sense of going to a single structure or a small set of related structures. 0 1996 John Wiley & Sons, Inc. like to think that the topic of multidimensional potential surfaces is difficult and deep enough to appeal to his excellent but demanding taste. Here, we have an old subject, but still it is one in which we are just now trying to conjure what the useful questions should be. We have enormous power to do computations and to generate great volumes of numbers, but what useful information do all these

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Potential surfaces and dynamics: what clusters tell us

Cited by 202 publications

References 43 publications

Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

Comprehensive study of the potential energy surface minima of a monolayer on (111) surface

Parametric sensitivity analysis for the helium dimers on a model potential

Many-dimensional potential surfaces: What they imply and how to think about them

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