Bucknum Michael J, Castro Eduardo A
Georgia College and State University, CBX 82, Milledgeville, GA 31061, USA.
J Mol Model. 2005 Dec;12(1):111-24. doi: 10.1007/s00894-005-0015-9. Epub 2005 Nov 4.
A previous report has described the crystal structure of glitter, which is a dense 3-,4-connected net composed of ethylenic columns that run parallel to the c-axis of the unit cell. Such a structure invites speculation as to its relative stiffness along that axis. A semiempirical expression due to Cohen was used in a previous communication to estimate its zero-pressure bulk modulus. This estimate exceeds that of any known material at 440 GPa. Further, by treating the ethylenic units as harmonic springs, a correction was computed for the elastic deformation of the carbon-carbon double bonds along the c-axis. This correction is on the order of 300 GPa for deformations of the double bonds of approximately 0.1 angstroms. The present communication treats the ethylenic units along the c-axis of glitter as anharmonic springs obeying a Morse potential and a Morse's law force. Within the anharmonic approximation, at modest bond length deformations, x', the bulk modulus at pressure of the glitter lattice exceeds 1 TPa.
先前的一份报告描述了辉光物质的晶体结构，它是一种由平行于晶胞c轴的烯柱组成的密集的3,4连接网络。这种结构引发了关于其沿该轴相对刚度的猜测。在之前的一篇通讯中，使用了科恩提出的一个半经验表达式来估计其零压力体积模量。该估计值在440吉帕时超过了任何已知材料。此外，通过将烯单元视为谐振弹簧，计算了沿c轴碳 - 碳双键弹性变形的校正值。对于双键大约0.1埃的变形，该校正值约为300吉帕。本通讯将辉光物质沿c轴的烯单元视为遵循莫尔斯势和莫尔斯定律力的非谐振弹簧。在非谐近似下，在适度的键长变形x'时，辉光晶格在压力下的体积模量超过1太帕。
