原子分子间相互作用力测量数据集

本项目课题一“原子/分子间相互作用力测量”主要致力于发展高空间分辨的精准力谱测量技术，在单键水平测量原子、分子、纳米基元间的力、力梯度和能量耗散关系，揭示纳米尺度各类不同性质作用力的特征，及其对纳米基元物理化学性质的调制效应。该研究主要基于扫描隧道显微镜以及相关的宏观表征技术，产生了大量实验数据。主要包括三部分：扫描探针显微镜（包括扫描隧道显微镜，原子力显微镜，开尔文力显微镜）实空间成像记录了具有原子分辨的纳米结构，空间分辨可达0.1Å，谱学测量记录了样品的光谱、电子谱、力谱等特性，密度泛函理论计算包含研究体系的优化模型、电子态密度以及形成能等数值。数据量为6.64GB。The first subject of this project, "Measurement of Interatomic/Intermolecular Interaction Forces", is primarily dedicated to developing high-spatial-resolution and precise force spectroscopy measurement technologies. It aims to measure the relationships among force, force gradient and energy dissipation between atoms, molecules and nano-building blocks at the single-bond level, and reveal the characteristics of interaction forces with various properties at the nanoscale, as well as their modulation effects on the physicochemical properties of nano-building blocks. This research is mainly based on scanning tunneling microscopy (STM) and related macroscopic characterization techniques, yielding a substantial volume of experimental data. The dataset primarily consists of three components: 1. Real-space imaging via scanning probe microscopy (SPM) (including scanning tunneling microscopy (STM), atomic force microscopy (AFM) and Kelvin force microscopy (KFM)), which records nanostructures with atomic resolution, with a spatial resolution up to 0.1 Å; 2. Spectroscopic measurements that record the properties of the samples, such as optical spectra, electronic spectra and force spectra; 3. Density functional theory (DFT) calculations that include optimized models of the research system, electronic density of states, formation energy and other relevant numerical data. The total data size is 6.64 GB.

搜集汇总

背景与挑战

背景概述

该数据集专注于原子和分子间相互作用力的高空间分辨测量，利用扫描隧道显微镜等技术记录力谱、成像和理论计算数据，以揭示纳米尺度作用力的特征，总数据量约为6.64GB。