本文通过对含有平面四配位氮团簇NLi_(3)E^(+)(E=N,P,As)和它们的平面四配位碳等电子体CLi_(3)E(E=N,P,As)进行详细地对比,研究了电子定域策略在设计含平面四配位氮团簇时的适应性.结果表明,NLi_(3)E^(+)团簇具有类似于CLi_(3)E的平面结...本文通过对含有平面四配位氮团簇NLi_(3)E^(+)(E=N,P,As)和它们的平面四配位碳等电子体CLi_(3)E(E=N,P,As)进行详细地对比,研究了电子定域策略在设计含平面四配位氮团簇时的适应性.结果表明,NLi_(3)E^(+)团簇具有类似于CLi_(3)E的平面结构,且其平面性都是由一个定域的π键决定的.然而,与CLi_(3)E相比,NLi_(3)E^(+)明显具有更高的电子结构稳定性、热力学稳定性和动力学稳定性,这可以从更宽的HOMO-LUMO能隙(4.58~4.68 eV vs.2.10~2.74 eV)在CCSD(T)/aug-cc-pVTZ水平下较低的能量和DFT水平下的分子动力学模拟中表现出的更好刚性得到验证.结果表明,电子定域策略可能更适合设计中心原子为较高电负性且更倾向于形成定域键的平面多配位分子.在这些团簇中,NLi_(3)E^(+)的稳定性最好,更适合进行气相合成及后续的质谱选择和光谱表征.展开更多
The Schroedinger equation involving the phenomenon of the localization and entanglement for an exciton in a quantum dot molecule by an ac electric field is analytically investigated. New exact series solutions for the...The Schroedinger equation involving the phenomenon of the localization and entanglement for an exciton in a quantum dot molecule by an ac electric field is analytically investigated. New exact series solutions for the Schroedinger equation have been obtained for the first time. The analytical expressions can further describe the dynamical behaviors of an interacting electron-hole pair in a double coupled quantum dot molecule under an ac electric field accurately.展开更多
基金supported by the National Natural Foudation of China(No.21720102006 and No.22073058)the High Performance Computer Center of Shanxi University.
文摘本文通过对含有平面四配位氮团簇NLi_(3)E^(+)(E=N,P,As)和它们的平面四配位碳等电子体CLi_(3)E(E=N,P,As)进行详细地对比,研究了电子定域策略在设计含平面四配位氮团簇时的适应性.结果表明,NLi_(3)E^(+)团簇具有类似于CLi_(3)E的平面结构,且其平面性都是由一个定域的π键决定的.然而,与CLi_(3)E相比,NLi_(3)E^(+)明显具有更高的电子结构稳定性、热力学稳定性和动力学稳定性,这可以从更宽的HOMO-LUMO能隙(4.58~4.68 eV vs.2.10~2.74 eV)在CCSD(T)/aug-cc-pVTZ水平下较低的能量和DFT水平下的分子动力学模拟中表现出的更好刚性得到验证.结果表明,电子定域策略可能更适合设计中心原子为较高电负性且更倾向于形成定域键的平面多配位分子.在这些团簇中,NLi_(3)E^(+)的稳定性最好,更适合进行气相合成及后续的质谱选择和光谱表征.
基金The project partially supported by National Natural Science Foundation of China under Grant No.10247008 and the Science Foundation of Northwest Normal University of China under Grant No. NWNU-KJCXGC-02-04
文摘The Schroedinger equation involving the phenomenon of the localization and entanglement for an exciton in a quantum dot molecule by an ac electric field is analytically investigated. New exact series solutions for the Schroedinger equation have been obtained for the first time. The analytical expressions can further describe the dynamical behaviors of an interacting electron-hole pair in a double coupled quantum dot molecule under an ac electric field accurately.
