氦在纳米表面上吸附的结构和能量学
Structure and energetics of helium adsorption on nanosurfaces
摘要：
用量子Monte Carlo方法研究了含纳米（~3-10埃）平面芳香分子的小团簇4He_N的基态和激发态性质.基态结构和能量从重要抽样，刚体扩散蒙特卡罗。利用投影算符和虚时间谱演化技术计算了氦原子振动引起的激发态能量。我们研究了N个氦原子（N ≤ 24）在一系列平面芳香分子（苯、萘、蒽、并四苯、酞菁）上的吸附。氦原子的第一层是很好的本地化的分子表面上，我们发现定义明确的本地化的激发，由于在分子表面上的氦的面内振动运动。我们讨论了这些限制激发的分子光谱学的影响。
英文摘要：
The ground and excited state properties of small helium clusters, 4He_N, containing nanoscale (~3-10 Angstroms) planar aromatic molecules have been studied with quantum Monte Carlo methods. Ground state structures and energies are obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited state energies due to helium vibrational motion are evaluated using the projection operator, imaginary time spectral evolution technique. We examine the adsorption of N helium atoms (N less than or equal to 24) on a series of planar aromatic molecules (benzene, naphthalene, anthracene, tetracene, phthalocyanine). The first layer of helium atoms is well-localized on the molecule surface, and we find well-defined localized excitations due to in-plane vibrational motion of helium on the molecule surface. We discuss the implications of these confined excitations for the molecule spectroscopy.
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