为了实现类全方位的热力学稳定性顺序
Laura Bonometti1, Giuseppe Sansone1, Marcos Rivera-Almazo1
1Dipartimento di Chimica, Università di Torino Via P. Giuria 5 10125 Torino Italy.
RSC advances
|November 10, 2025
概括
根据先进的量子力学计算,这项研究揭示紫是最稳定的全方位元素,紧随其后的是黑. 这些发现澄清了的全方位稳定性.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 存在于各种各样的异构体中,每一种都有不同的结构和电子性质.
- 确定这些类异构体的相对热力学稳定性对于理解它们的行为和潜在应用至关重要.
- 之前的研究已经产生了关于最稳定的全方位的相互矛盾的结果.
研究的目的:
- 通过计算来研究关键异质的相对稳定性:白色-γ,白色-β,纤维红色,紫色和正弦黑色.
- 解决长期存在的挑战,准确预测的全方位稳定性.
- 为在不同温度下对的全方位稳定性提供明确的计算评估.
主要方法:
- 使用密度函数理论 (DFT) 与D3分散校正.
- 在量子力学计算中使用Crystal代码.
- 执行定期的局部第二阶梅勒-普莱塞特扰动理论 (p-LMP2) 计算,包括Spin-Component Scaled (SCS) 变体.
主要成果:
- DFT-D3和SCS-p-LMP2的计算都表明紫色是0K和298K中热力学最稳定的异构体.
- 在这些条件下,发现黑的稳定性略低于紫的稳定性.
- 纯的p-LMP2计算表明黑是最稳定的,但由于其狭窄的带间隙存在潜在的准确性限制.
结论:
- 紫色浮现为最热力学稳定的全方位,黑色浮现为非常接近的第二个.
- 这些发现使人们更清楚地了解的全方位稳定性,解决了以前的模两可.
- 计算方法,特别是像p-LMP2这样的先进DFT后处理方法,对于准确预测等材料的稳定性至关重要.
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