相关实验视频

Updated: Jul 16, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.7K

为了准确地建模大量六角化的结构和能量

Michal Novotný1, Matúš Dubecký1,2, František Karlický1

  • 1Department of Physics, Faculty of Science, University of Ostrava, Ostrava, Czech Republic.

Journal of computational chemistry
|September 22, 2023
PubMed
概括

准确计算六角化 (h-BN) 的脱皮能量是一项挑战. 这项研究验证了与量子蒙特卡罗 (QMC) 和实验对比的计算方法,发现QMC提供了可靠的脱皮能量基准.

关键词:
在 DFT 方面,它是最重要的.剥皮的能量是剥皮的能量.h-BNBN 在线阅读量子蒙特卡罗是一个量子的蒙特卡罗.范德瓦尔斯 (Van der Waals) 是一个伟大的科学家.

更多相关视频

Negative Additive Manufacturing of Complex Shaped Boron Carbides06:45

Negative Additive Manufacturing of Complex Shaped Boron Carbides

Published on: September 18, 2018

8.7K
Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

11.8K

相关概念视频

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
9.2K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
47.2K
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
68.5K
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.7K
Exceptions to the Octet Rule02:55

Exceptions to the Octet Rule

Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.4K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.8K