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Rohmund, F.; Campbell, Eleanor E. B.; Knospe, O.; Seifert, Gotthard; Schmidt, R.

doi:10.1103/physrevlett.76.3289

Cited by 58 publications

(43 citation statements)

References 13 publications

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“…The study of high-energy cluster beam impact on solid surfaces is an old topic, 4 both from a theoretical and experimental point of view, with many applications ranging from materials science, for sputtering 5 or thin film deposition, 6 to chemistry, for initiating reactions, 7,8 and even nuclear fusion experiments. 9 In particular, the studies of C 60 impact on semiconductor surfaces are important in materials science for the growth of carbon-based nanostructures.…”

Section: Introductionmentioning

confidence: 99%

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Taioli

Garberoglio

Simonucci

et al. 2013

The Journal of Chemical Physics

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In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-ofequilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C 60 collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C 60 impact on the Si surface is in good agreement with our experimental findings.

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Section: Introductionmentioning

confidence: 99%

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Taioli

Garberoglio

Simonucci

et al. 2013

The Journal of Chemical Physics

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“…Coalescence reactions involving fullerenes have been observed before in, e.g., fullerene-fullerene collisions, 11 laser desorptions of fullerene films, 12,13 and femtosecond laser pulse interactions with weakly bound ͓C 60 ͔ m clusters.…”

Section: Introductionmentioning

confidence: 99%

Magic and hot giant fullerenes formed inside ion irradiated weakly bound C60 clusters

Zettergren

Johansson

Schmidt

et al. 2010

The Journal of Chemical Physics

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We find that the most stable fullerene isomers, C 70 -C 94 , form efficiently in close-to central collisions between keV atomic ions and weakly bound clusters of more than 15 C 60 -molecules. We observe extraordinarily high yields of C 70 and marked preferences for C 78 and C 84 . Larger even-size carbon molecules, C 96 -C 180 , follow a smooth log-normal ͑statistical͒ intensity distribution. Measurements of kinetic energies indicate that C 70 -C 94 mainly are formed by coalescence reactions between small carbon molecules and C 60 , while C n with n Ն 96 are due to self-assembly ͑of small molecules͒ and shrinking hot giant fullerenes.

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“…Theoretically, adiabatic cluster collisions can be well described by quantum molecular dynamics (QMD) or molecular dynamics (MD) [13][14][15][16][17]. Also, isomeric [18] and solid-liquid phase transitions [19,20] in clusters as well as the fission process of clusters [21] have been studied with MD or QMD where, basically, electronic excitations are not considered.…”

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confidence: 99%

“…There is also a lasting interest to study non-adiabatic cluster collisions where electronic transitions occur. Experiments in this field concern the measurements of the charge transfer [8][9][10], ionization and electronic excitation [11], as well as the selective observation of vibrational and electronic excitations [12].Theoretically, adiabatic cluster collisions can be well described by quantum molecular dynamics (QMD) or molecular dynamics (MD) [13][14][15][16][17]. Also, isomeric [18] and solid-liquid phase transitions [19,20] [25,26] approaches where the atomic structure, and thus the vibrational degrees of freedom, are not taken into account.…”

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confidence: 99%

Excitation and Relaxation in Atom-Cluster Collisions

Saalmann

Schmidt

1998

Phys. Rev. Lett.

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Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the excitation mechanisms (electronic and vibrational) as well as the related relaxation phenomena (phase transitions and fragmentation) are studied in a common framework as a function of the impact energy (eV. . . MeV). Cluster "transparency" characterized by practically undisturbed atom-cluster penetration is predicted to be an important reaction mechanism within a particular window of impact energies.PACS numbers: 31.70. Hq, 31.15.Ew, 34.50.Bw, 36.40.Ei Collisions with atomic clusters represent a relatively new branch of collision physics as compared to the well established fields of ion-atom collisions [1] and ion-solid interaction [2]. The study of cluster collisions is of particular interest and importance because it offers the possibility to tackle bridge-building questions (like the continuous transition from individual excitations in the elementary ion-atom collision to the macroscopic stopping power in solids) as well as fundamental problems (like phase transitions in finite systems). It is also an extremely challenging and complicated field as the comprehensive understanding of these collisions still requires the development of basically new techniques for both, large-scale (multi-parametric) experiment and manybody (quantum-mechanical) theory. In this request, the present situation resembles very much that of nuclear physics at the beginning of the 80's [3].Experimentally, large progress has been made, meanwhile, in the investigation of adiabatic cluster collisions where the reaction mechanism is determined by vibrational excitations only. Typical examples are the study of the vibrational energy transfer [4], the fusion between clusters [5], the formation of endohedral complexes [6], and the collision induced dissociation (CID) [7]. There is also a lasting interest to study non-adiabatic cluster collisions where electronic transitions occur. Experiments in this field concern the measurements of the charge transfer [8][9][10], ionization and electronic excitation [11], as well as the selective observation of vibrational and electronic excitations [12].Theoretically, adiabatic cluster collisions can be well described by quantum molecular dynamics (QMD) or molecular dynamics (MD) [13][14][15][16][17]. Also, isomeric [18] and solid-liquid phase transitions [19,20] [25,26] approaches where the atomic structure, and thus the vibrational degrees of freedom, are not taken into account. Recently, a general theory has been developed [27] which is able to describe simultaneously adiabatic and non-adiabatic collisions and, in particular, also the still completely unknown transition regime where both -electronic and vibrational -excitations occur. This so-called non-adiabatic quantum molecular dynamics (NA-QMD) [27] can also be used to study, for the first time, phase transitions i...

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Collision Energy Dependence of Molecular Fusion and Fragmentation inC60++C

Cited by 58 publications

References 13 publications

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Magic and hot giant fullerenes formed inside ion irradiated weakly bound C60 clusters

Excitation and Relaxation in Atom-Cluster Collisions

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