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The long axis (L) is defined by a unit vector in the plane of the molecule along the axis of minimum molecular inertia, pointing in the direction that projects positively to the c [001] unit cell direction. The medium axis (M) is defined by a unit vector in the plane of the molecule along the axis of maximum molecular inertia, pointing in the direction that projects positively to the a [100] unit cell direction. The normal axis (N) is defined by a unit vector perpendicular to the plane of the molecule, forming a right-handed (LMN) orthonormal coordinate system with the long and medium axes.
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The long axis (L) is defined by a unit vector in the plane of the molecule along the axis of minimum molecular inertia, pointing in the direction that projects positively to the c [001] unit cell direction. The medium axis (M) is defined by a unit vector in the plane of the molecule along the axis of maximum molecular inertia, pointing in the direction that projects positively to the a [100] unit cell direction. The normal axis (N) is defined by a unit vector perpendicular to the plane of the molecule, forming a right-handed (LMN) orthonormal coordinate system with the long and medium axes.
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A configurational coordinate diagram shows the energy of interaction of a molecule with an aggregate in the ordinale for a certain set of configurations that an arriving molecule can have relative to an aggregate. Each configuration is identified by a configurational coordinate Q. Sometimes, the configurational coordinate in the abcis can be expressed explicitly, for example, as a displacement of the molecule along a certain direction relative to the aggregate. In many other occasions, the set of configurations along the abcis follow a combination of rotations and translations that cannot be expressed simply
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A configurational coordinate diagram shows the energy of interaction of a molecule with an aggregate in the ordinale for a certain set of configurations that an arriving molecule can have relative to an aggregate. Each configuration is identified by a configurational coordinate Q. Sometimes, the configurational coordinate in the abcis can be expressed explicitly, for example, as a displacement of the molecule along a certain direction relative to the aggregate. In many other occasions, the set of configurations along the abcis follow a combination of rotations and translations that cannot be expressed simply.
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The energy barrier for relaxation was calculated here using the following heuristic: the first defect molecule was forced to follow a path to its ideal crystal position. Its path was determined by a minimum-energy path as if the first molecule was alone no interaction with the second molecule, For each point of the path, the second molecule was allowed to adapt freely to the first molecule and to find its local energy minimum. By the time the first molecule had reached its ideal crystal position, also the second molecule had found its ideal crystal position. At each point along the path of the first molecule, the total energy of the ensemble was calculated, which allowed one to determine the energy barrier separating the initial defect configuration and the final ideal crystal configuration
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The energy barrier for relaxation was calculated here using the following heuristic: the first defect molecule was forced to follow a path to its ideal crystal position. Its path was determined by a minimum-energy path as if the first molecule was alone (no interaction with the second molecule). For each point of the path, the second molecule was allowed to adapt freely to the first molecule and to find its local energy minimum. By the time the first molecule had reached its ideal crystal position, also the second molecule had found its ideal crystal position. At each point along the path of the first molecule, the total energy of the ensemble was calculated, which allowed one to determine the energy barrier separating the initial defect configuration and the final ideal crystal configuration.
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76
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84906375660
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Note that all molecules deviating only slightly from the ideal crystal structure have been fixed at the ideal structure. Only the inner three defect molecules were allowed to relax
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Note that all molecules deviating only slightly from the ideal crystal structure have been fixed at the ideal structure. Only the inner three defect molecules were allowed to relax.
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